Molecule SMILES: CCC12C3CC1CC23O
Rotational constants A, B, C (GHz): 2.39002, 1.5203, 1.20367
Dipole moment mu (Debye): 0.9015
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1149.2392
Zero-point vibrational energy (Hartree): 0.182445
Internal energy at 0 K (Hartree): -387.043605
Internal energy at 298.15 K (Hartree): -387.034937
Enthalpy at 298.15 K (Hartree): -387.033993
Free energy at 298.15 K (Hartree): -387.076757
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -2009.0164991661
Atomization energy at 298.15 K (kcal/mol): -2022.2418788501
Atomization enthalpy at 298.15 K (kcal/mol): -2034.096778878
Atomization free energy at 298.15 K (kcal/mol): -1867.1938175851