Molecule SMILES: CNC(=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.4094, 1.0301, 0.87733
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1330.8099
Zero-point vibrational energy (Hartree): 0.135771
Internal energy at 0 K (Hartree): -455.176512
Internal energy at 298.15 K (Hartree): -455.167459
Enthalpy at 298.15 K (Hartree): -455.166515
Free energy at 298.15 K (Hartree): -455.211477
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1658.8752622921
Atomization energy at 298.15 K (kcal/mol): -1668.302957508
Atomization enthalpy at 298.15 K (kcal/mol): -1677.785873516
Atomization free energy at 298.15 K (kcal/mol): -1544.059940562