Molecule SMILES: OC1CNC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.41541, 1.21712, 0.94077
Dipole moment mu (Debye): 2.2202
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1194.7013
Zero-point vibrational energy (Hartree): 0.138999
Internal energy at 0 K (Hartree): -455.189079
Internal energy at 298.15 K (Hartree): -455.180971
Enthalpy at 298.15 K (Hartree): -455.180027
Free energy at 298.15 K (Hartree): -455.221772
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1666.761167895
Atomization energy at 298.15 K (kcal/mol): -1676.781859116
Atomization enthalpy at 298.15 K (kcal/mol): -1686.264775124
Atomization free energy at 298.15 K (kcal/mol): -1550.520145717