Molecule SMILES: OC1C2NC2C1OC=N
Rotational constants A, B, C (GHz): 3.40048, 1.18996, 1.0394
Dipole moment mu (Debye): 4.5198
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1167.6395
Zero-point vibrational energy (Hartree): 0.13623
Internal energy at 0 K (Hartree): -455.08294
Internal energy at 298.15 K (Hartree): -455.074714
Enthalpy at 298.15 K (Hartree): -455.07377
Free energy at 298.15 K (Hartree): -455.116359
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1600.1579901441
Atomization energy at 298.15 K (kcal/mol): -1610.104635303
Atomization enthalpy at 298.15 K (kcal/mol): -1619.5875513111
Atomization free energy at 298.15 K (kcal/mol): -1484.3725395