Molecule SMILES: CC1C(C)C1C(O)C=O
Rotational constants A, B, C (GHz): 2.55216, 1.10072, 0.88463
Dipole moment mu (Debye): 2.5737
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1378.9345
Zero-point vibrational energy (Hartree): 0.179845
Internal energy at 0 K (Hartree): -424.2233
Internal energy at 298.15 K (Hartree): -424.21299
Enthalpy at 298.15 K (Hartree): -424.212046
Free energy at 298.15 K (Hartree): -424.258967
Heat capacity at 298.15 K (cal/mol K): 37.228
Atomization energy at 0 K (kcal/mol): -1985.1008761581
Atomization energy at 298.15 K (kcal/mol): -1997.2952585551
Atomization enthalpy at 298.15 K (kcal/mol): -2009.150158583
Atomization free energy at 298.15 K (kcal/mol): -1844.6003560401