Molecule SMILES: NC(=O)C1CCCCO1
Rotational constants A, B, C (GHz): 3.22878, 1.16549, 0.9187
Dipole moment mu (Debye): 3.3029
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1285.2985
Zero-point vibrational energy (Hartree): 0.172691
Internal energy at 0 K (Hartree): -440.338072
Internal energy at 298.15 K (Hartree): -440.329312
Enthalpy at 298.15 K (Hartree): -440.328368
Free energy at 298.15 K (Hartree): -440.372027
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1908.5171677621
Atomization energy at 298.15 K (kcal/mol): -1920.795008856
Atomization enthalpy at 298.15 K (kcal/mol): -1932.056912879
Atomization free energy at 298.15 K (kcal/mol): -1773.319726203