Molecule SMILES: CNC(=O)CCN1CC1
Rotational constants A, B, C (GHz): 5.81198, 0.61882, 0.59823
Dipole moment mu (Debye): 2.3688
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1915.9171
Zero-point vibrational energy (Hartree): 0.181731
Internal energy at 0 K (Hartree): -420.407638
Internal energy at 298.15 K (Hartree): -420.397267
Enthalpy at 298.15 K (Hartree): -420.396323
Free energy at 298.15 K (Hartree): -420.445062
Heat capacity at 298.15 K (cal/mol K): 35.985
Atomization energy at 0 K (kcal/mol): -1939.8995203611
Atomization energy at 298.15 K (kcal/mol): -1952.0549972
Atomization enthalpy at 298.15 K (kcal/mol): -1963.909897228
Atomization free energy at 298.15 K (kcal/mol): -1800.14134339