Molecule SMILES: CC1(C)CC1C(O)C=O
Rotational constants A, B, C (GHz): 3.19224, 0.92886, 0.85901
Dipole moment mu (Debye): 2.3951
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1442.5507
Zero-point vibrational energy (Hartree): 0.17937
Internal energy at 0 K (Hartree): -424.228816
Internal energy at 298.15 K (Hartree): -424.218633
Enthalpy at 298.15 K (Hartree): -424.217689
Free energy at 298.15 K (Hartree): -424.264122
Heat capacity at 298.15 K (cal/mol K): 37.492
Atomization energy at 0 K (kcal/mol): -1988.5622158021
Atomization energy at 298.15 K (kcal/mol): -2000.8362918421
Atomization enthalpy at 298.15 K (kcal/mol): -2012.6911918701
Atomization free energy at 298.15 K (kcal/mol): -1847.8351649351