Molecule SMILES: O=C1OC2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.44195, 2.04126, 1.6386
Dipole moment mu (Debye): 3.5644
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 786.9674
Zero-point vibrational energy (Hartree): 0.091891
Internal energy at 0 K (Hartree): -452.743063
Internal energy at 298.15 K (Hartree): -452.737374
Enthalpy at 298.15 K (Hartree): -452.73643
Free energy at 298.15 K (Hartree): -452.773122
Heat capacity at 298.15 K (cal/mol K): 22.825
Atomization energy at 0 K (kcal/mol): -1387.5673535791
Atomization energy at 298.15 K (kcal/mol): -1395.5517780951
Atomization enthalpy at 298.15 K (kcal/mol): -1402.662710083
Atomization free energy at 298.15 K (kcal/mol): -1296.415396239