Molecule SMILES: CC1CNC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.94766, 1.42217, 0.99422
Dipole moment mu (Debye): 5.6852
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1161.4416
Zero-point vibrational energy (Hartree): 0.137506
Internal energy at 0 K (Hartree): -455.194502
Internal energy at 298.15 K (Hartree): -455.186247
Enthalpy at 298.15 K (Hartree): -455.185302
Free energy at 298.15 K (Hartree): -455.227476
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1670.1641492021
Atomization energy at 298.15 K (kcal/mol): -1680.0925966
Atomization enthalpy at 298.15 K (kcal/mol): -1689.574885099
Atomization free energy at 298.15 K (kcal/mol): -1554.099457053