Molecule SMILES: CC1CCC(CO)C1
Rotational constants A, B, C (GHz): 4.65293, 1.12288, 0.99348
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1248.1849
Zero-point vibrational energy (Hartree): 0.201091
Internal energy at 0 K (Hartree): -350.223452
Internal energy at 298.15 K (Hartree): -350.2145
Enthalpy at 298.15 K (Hartree): -350.213556
Free energy at 298.15 K (Hartree): -350.257431
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -2025.3775413231
Atomization energy at 298.15 K (kcal/mol): -2039.3126336861
Atomization enthalpy at 298.15 K (kcal/mol): -2051.761157228
Atomization free energy at 298.15 K (kcal/mol): -1879.8299663181