Molecule SMILES: CC1CCCCN1C=O
Rotational constants A, B, C (GHz): 2.12289, 1.53891, 0.97765
Dipole moment mu (Debye): 4.0717
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1262.1096
Zero-point vibrational energy (Hartree): 0.196755
Internal energy at 0 K (Hartree): -404.399713
Internal energy at 298.15 K (Hartree): -404.39101
Enthalpy at 298.15 K (Hartree): -404.390066
Free energy at 298.15 K (Hartree): -404.433078
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -2083.5306828801
Atomization energy at 298.15 K (kcal/mol): -2097.6220249841
Atomization enthalpy at 298.15 K (kcal/mol): -2110.069921017
Atomization free energy at 298.15 K (kcal/mol): -1934.8480729111