Molecule SMILES: CCC1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.39062, 1.30449, 1.00062
Dipole moment mu (Debye): 2.3204
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1249.6939
Zero-point vibrational energy (Hartree): 0.156913
Internal energy at 0 K (Hartree): -422.963956
Internal energy at 298.15 K (Hartree): -422.954905
Enthalpy at 298.15 K (Hartree): -422.953961
Free energy at 298.15 K (Hartree): -422.999035
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1822.7028019761
Atomization energy at 298.15 K (kcal/mol): -1833.9101127161
Atomization enthalpy at 298.15 K (kcal/mol): -1844.579020734
Atomization free energy at 298.15 K (kcal/mol): -1695.2042683381