Molecule SMILES: CCC1CCCC1C=O
Rotational constants A, B, C (GHz): 1.7541, 1.47896, 0.87159
Dipole moment mu (Debye): 2.8526
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1398.714
Zero-point vibrational energy (Hartree): 0.20598
Internal energy at 0 K (Hartree): -388.322931
Internal energy at 298.15 K (Hartree): -388.31324
Enthalpy at 298.15 K (Hartree): -388.312296
Free energy at 298.15 K (Hartree): -388.358428
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2183.953458186
Atomization energy at 298.15 K (kcal/mol): -2198.3140016511
Atomization enthalpy at 298.15 K (kcal/mol): -2211.354893689
Atomization free energy at 298.15 K (kcal/mol): -2030.2313234381