Molecule SMILES: O=C1CC2CCCC2N1
Rotational constants A, B, C (GHz): 3.09889, 1.37108, 1.1822
Dipole moment mu (Debye): 3.9355
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1110.8388
Zero-point vibrational energy (Hartree): 0.175126
Internal energy at 0 K (Hartree): -403.221487
Internal energy at 298.15 K (Hartree): -403.213871
Enthalpy at 298.15 K (Hartree): -403.212926
Free energy at 298.15 K (Hartree): -403.254408
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1972.0348837601
Atomization energy at 298.15 K (kcal/mol): -1985.0312226591
Atomization enthalpy at 298.15 K (kcal/mol): -1996.292499173
Atomization free energy at 298.15 K (kcal/mol): -1836.4446215671