Molecule SMILES: CC12CC3C1C3(O)C2=O
Rotational constants A, B, C (GHz): 2.6128, 1.76321, 1.29679
Dipole moment mu (Debye): 3.411
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1001.7765
Zero-point vibrational energy (Hartree): 0.134461
Internal energy at 0 K (Hartree): -421.794821
Internal energy at 298.15 K (Hartree): -421.78661
Enthalpy at 298.15 K (Hartree): -421.785666
Free energy at 298.15 K (Hartree): -421.827134
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1716.9116871751
Atomization energy at 298.15 K (kcal/mol): -1726.8689999871
Atomization enthalpy at 298.15 K (kcal/mol): -1736.351915995
Atomization free energy at 298.15 K (kcal/mol): -1601.0484254151