Molecule SMILES: CNC(=O)CN1CC1
Rotational constants A, B, C (GHz): 4.20533, 1.18601, 1.01798
Dipole moment mu (Debye): 3.4325
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1187.7532
Zero-point vibrational energy (Hartree): 0.153644
Internal energy at 0 K (Hartree): -381.120953
Internal energy at 298.15 K (Hartree): -381.112141
Enthalpy at 298.15 K (Hartree): -381.111196
Free energy at 298.15 K (Hartree): -381.155199
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1664.192773558
Atomization energy at 298.15 K (kcal/mol): -1674.660251187
Atomization enthalpy at 298.15 K (kcal/mol): -1684.7361632
Atomization free energy at 298.15 K (kcal/mol): -1544.938453162