Molecule SMILES: CC1(C)C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.15662, 1.58395, 1.37956
Dipole moment mu (Debye): 2.236
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1067.202
Zero-point vibrational energy (Hartree): 0.155998
Internal energy at 0 K (Hartree): -422.966554
Internal energy at 298.15 K (Hartree): -422.957395
Enthalpy at 298.15 K (Hartree): -422.956451
Free energy at 298.15 K (Hartree): -423.000881
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1824.333070358
Atomization energy at 298.15 K (kcal/mol): -1835.4726101261
Atomization enthalpy at 298.15 K (kcal/mol): -1846.1415181441
Atomization free energy at 298.15 K (kcal/mol): -1696.3626499521