Molecule SMILES: CCC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.40848, 1.75919, 1.23417
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 997.1234
Zero-point vibrational energy (Hartree): 0.15432
Internal energy at 0 K (Hartree): -347.849252
Internal energy at 298.15 K (Hartree): -347.841376
Enthalpy at 298.15 K (Hartree): -347.840432
Free energy at 298.15 K (Hartree): -347.881999
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1791.248913351
Atomization energy at 298.15 K (kcal/mol): -1802.3049944221
Atomization enthalpy at 298.15 K (kcal/mol): -1812.381533944
Atomization free energy at 298.15 K (kcal/mol): -1671.6701708021