Molecule SMILES: COC(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.3638, 1.35468, 0.86584
Dipole moment mu (Debye): 0.5637
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1276.1214
Zero-point vibrational energy (Hartree): 0.123901
Internal energy at 0 K (Hartree): -471.232196
Internal energy at 298.15 K (Hartree): -471.222958
Enthalpy at 298.15 K (Hartree): -471.222013
Free energy at 298.15 K (Hartree): -471.267033
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1545.213302104
Atomization energy at 298.15 K (kcal/mol): -1553.635727902
Atomization enthalpy at 298.15 K (kcal/mol): -1562.525020396
Atomization free energy at 298.15 K (kcal/mol): -1436.695033189