Molecule SMILES: CCNC(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.09793, 0.84218, 0.73771
Dipole moment mu (Debye): 3.3551
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1631.9333
Zero-point vibrational energy (Hartree): 0.182153
Internal energy at 0 K (Hartree): -420.412059
Internal energy at 298.15 K (Hartree): -420.402038
Enthalpy at 298.15 K (Hartree): -420.401093
Free energy at 298.15 K (Hartree): -420.448723
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1942.67373765
Atomization energy at 298.15 K (kcal/mol): -1955.048842639
Atomization enthalpy at 298.15 K (kcal/mol): -1966.903115158
Atomization free energy at 298.15 K (kcal/mol): -1802.438653839