Molecule SMILES: CCN1CC1C(=O)NC
Rotational constants A, B, C (GHz): 3.59033, 0.86559, 0.80216
Dipole moment mu (Debye): 2.7482
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1549.8515
Zero-point vibrational energy (Hartree): 0.18147
Internal energy at 0 K (Hartree): -420.412071
Internal energy at 298.15 K (Hartree): -420.401673
Enthalpy at 298.15 K (Hartree): -420.400729
Free energy at 298.15 K (Hartree): -420.448425
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -1942.6812677581
Atomization energy at 298.15 K (kcal/mol): -1954.8198018541
Atomization enthalpy at 298.15 K (kcal/mol): -1966.674701882
Atomization free energy at 298.15 K (kcal/mol): -1802.251656157