Molecule SMILES: COC1(CCC1)CC=O
Rotational constants A, B, C (GHz): 2.44619, 1.24577, 0.99165
Dipole moment mu (Debye): 2.8393
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1277.3762
Zero-point vibrational energy (Hartree): 0.180119
Internal energy at 0 K (Hartree): -424.21563
Internal energy at 298.15 K (Hartree): -424.205826
Enthalpy at 298.15 K (Hartree): -424.204882
Free energy at 298.15 K (Hartree): -424.250719
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -1980.287882128
Atomization energy at 298.15 K (kcal/mol): -1992.7997840791
Atomization enthalpy at 298.15 K (kcal/mol): -2004.654684107
Atomization free energy at 298.15 K (kcal/mol): -1839.4246618081