Molecule SMILES: NC1=NON=C1C1CO1
Rotational constants A, B, C (GHz): 3.26437, 1.4271, 1.06044
Dipole moment mu (Debye): 4.1506
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1060.5762
Zero-point vibrational energy (Hartree): 0.101171
Internal energy at 0 K (Hartree): -469.937226
Internal energy at 298.15 K (Hartree): -469.929633
Enthalpy at 298.15 K (Hartree): -469.928689
Free energy at 298.15 K (Hartree): -469.969832
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1360.459592288
Atomization energy at 298.15 K (kcal/mol): -1368.137164903
Atomization enthalpy at 298.15 K (kcal/mol): -1375.841092896
Atomization free energy at 298.15 K (kcal/mol): -1263.912312566