Molecule SMILES: CC12CC3C1C2C3CO
Rotational constants A, B, C (GHz): 4.47511, 1.04624, 0.96201
Dipole moment mu (Debye): 1.4482
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1297.2229
Zero-point vibrational energy (Hartree): 0.182532
Internal energy at 0 K (Hartree): -387.03817
Internal energy at 298.15 K (Hartree): -387.029557
Enthalpy at 298.15 K (Hartree): -387.028612
Free energy at 298.15 K (Hartree): -387.071118
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -2005.605987751
Atomization energy at 298.15 K (kcal/mol): -2018.8658804301
Atomization enthalpy at 298.15 K (kcal/mol): -2030.720152949
Atomization free energy at 298.15 K (kcal/mol): -1863.6552943341