Molecule SMILES: CCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.55126, 1.73465, 1.61993
Dipole moment mu (Debye): 1.5391
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 873.4773
Zero-point vibrational energy (Hartree): 0.153835
Internal energy at 0 K (Hartree): -347.743569
Internal energy at 298.15 K (Hartree): -347.736491
Enthalpy at 298.15 K (Hartree): -347.735546
Free energy at 298.15 K (Hartree): -347.774717
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1724.931879704
Atomization energy at 298.15 K (kcal/mol): -1736.4887129571
Atomization enthalpy at 298.15 K (kcal/mol): -1746.56462497
Atomization free energy at 298.15 K (kcal/mol): -1604.3497502641