Molecule SMILES: O=CNC(=O)CC1CN1
Rotational constants A, B, C (GHz): 3.66499, 0.90709, 0.75113
Dipole moment mu (Debye): 5.4325
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1455.1834
Zero-point vibrational energy (Hartree): 0.135842
Internal energy at 0 K (Hartree): -455.161139
Internal energy at 298.15 K (Hartree): -455.152146
Enthalpy at 298.15 K (Hartree): -455.151202
Free energy at 298.15 K (Hartree): -455.196044
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1649.228566435
Atomization energy at 298.15 K (kcal/mol): -1658.693912191
Atomization enthalpy at 298.15 K (kcal/mol): -1668.176828199
Atomization free energy at 298.15 K (kcal/mol): -1534.375594165