Molecule SMILES: CC1CCC(CO)=C1C
Rotational constants A, B, C (GHz): 2.52439, 1.17361, 0.89953
Dipole moment mu (Debye): 1.7675
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1392.7093
Zero-point vibrational energy (Hartree): 0.205248
Internal energy at 0 K (Hartree): -388.314169
Internal energy at 298.15 K (Hartree): -388.303949
Enthalpy at 298.15 K (Hartree): -388.303005
Free energy at 298.15 K (Hartree): -388.349399
Heat capacity at 298.15 K (cal/mol K): 37.846
Atomization energy at 0 K (kcal/mol): -2178.4552243281
Atomization energy at 298.15 K (kcal/mol): -2192.4838155321
Atomization enthalpy at 298.15 K (kcal/mol): -2205.52470757
Atomization free energy at 298.15 K (kcal/mol): -2024.5655446771