Molecule SMILES: CC1C2C3CC(C23)C1=O
Rotational constants A, B, C (GHz): 2.55138, 1.84391, 1.42324
Dipole moment mu (Debye): 2.9919
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 981.7086
Zero-point vibrational energy (Hartree): 0.160919
Internal energy at 0 K (Hartree): -385.892974
Internal energy at 298.15 K (Hartree): -385.885545
Enthalpy at 298.15 K (Hartree): -385.884601
Free energy at 298.15 K (Hartree): -385.924678
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1914.836810901
Atomization energy at 298.15 K (kcal/mol): -1927.0625687481
Atomization enthalpy at 298.15 K (kcal/mol): -1937.731476766
Atomization free energy at 298.15 K (kcal/mol): -1785.47645806