Molecule SMILES: CC12CC3C1C(CO)C23
Rotational constants A, B, C (GHz): 3.10847, 1.24227, 1.04982
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1221.6309
Zero-point vibrational energy (Hartree): 0.182027
Internal energy at 0 K (Hartree): -387.010662
Internal energy at 298.15 K (Hartree): -387.001989
Enthalpy at 298.15 K (Hartree): -387.001045
Free energy at 298.15 K (Hartree): -387.043986
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1988.3444701791
Atomization energy at 298.15 K (kcal/mol): -2001.5667123181
Atomization enthalpy at 298.15 K (kcal/mol): -2013.421612346
Atomization free energy at 298.15 K (kcal/mol): -1846.6297201461