Molecule SMILES: CNC(=O)N1CC1C=O
Rotational constants A, B, C (GHz): 2.93161, 1.21326, 1.0673
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1190.2293
Zero-point vibrational energy (Hartree): 0.134232
Internal energy at 0 K (Hartree): -455.156104
Internal energy at 298.15 K (Hartree): -455.146491
Enthalpy at 298.15 K (Hartree): -455.145547
Free energy at 298.15 K (Hartree): -455.191692
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1646.06905862
Atomization energy at 298.15 K (kcal/mol): -1655.145348796
Atomization enthalpy at 298.15 K (kcal/mol): -1664.628264804
Atomization free energy at 298.15 K (kcal/mol): -1531.644674997