Molecule SMILES: CN1C(=N)ON=C1C=O
Rotational constants A, B, C (GHz): 3.24008, 1.42685, 0.99679
Dipole moment mu (Debye): 0.7302
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1095.6658
Zero-point vibrational energy (Hartree): 0.10051
Internal energy at 0 K (Hartree): -470.003345
Internal energy at 298.15 K (Hartree): -469.995126
Enthalpy at 298.15 K (Hartree): -469.994182
Free energy at 298.15 K (Hartree): -470.036812
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1401.949859859
Atomization energy at 298.15 K (kcal/mol): -1409.23461184
Atomization enthalpy at 298.15 K (kcal/mol): -1416.938539833
Atomization free energy at 298.15 K (kcal/mol): -1305.942865386