Molecule SMILES: CC1=C(O)OC(=N)C=N1
Rotational constants A, B, C (GHz): 3.04389, 1.47962, 1.00183
Dipole moment mu (Debye): 3.1022
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1121.6509
Zero-point vibrational energy (Hartree): 0.112044
Internal energy at 0 K (Hartree): -453.97638
Internal energy at 298.15 K (Hartree): -453.96815
Enthalpy at 298.15 K (Hartree): -453.967206
Free energy at 298.15 K (Hartree): -454.009408
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1533.6332510181
Atomization energy at 298.15 K (kcal/mol): -1541.800280653
Atomization enthalpy at 298.15 K (kcal/mol): -1550.097204651
Atomization free energy at 298.15 K (kcal/mol): -1430.9734061271