Molecule SMILES: CNC1C(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.40829, 1.23099, 0.87558
Dipole moment mu (Debye): 0.5999
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1302.9534
Zero-point vibrational energy (Hartree): 0.134277
Internal energy at 0 K (Hartree): -455.127765
Internal energy at 298.15 K (Hartree): -455.118535
Enthalpy at 298.15 K (Hartree): -455.117591
Free energy at 298.15 K (Hartree): -455.162877
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1628.2860810691
Atomization energy at 298.15 K (kcal/mol): -1637.602707192
Atomization enthalpy at 298.15 K (kcal/mol): -1647.0856232
Atomization free energy at 298.15 K (kcal/mol): -1513.563003162