Molecule SMILES: CCNC(=O)N1CC1C
Rotational constants A, B, C (GHz): 3.27578, 0.89699, 0.82922
Dipole moment mu (Debye): 3.3381
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1522.8246
Zero-point vibrational energy (Hartree): 0.181588
Internal energy at 0 K (Hartree): -420.42634
Internal energy at 298.15 K (Hartree): -420.416075
Enthalpy at 298.15 K (Hartree): -420.415131
Free energy at 298.15 K (Hartree): -420.462732
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -1951.635193679
Atomization energy at 298.15 K (kcal/mol): -1963.857186472
Atomization enthalpy at 298.15 K (kcal/mol): -1975.7120865
Atomization free energy at 298.15 K (kcal/mol): -1811.22942742