Molecule SMILES: NC12C=CCC1OC2=N
Rotational constants A, B, C (GHz): 2.63174, 1.69782, 1.40011
Dipole moment mu (Debye): 2.3468
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 981.5958
Zero-point vibrational energy (Hartree): 0.137736
Internal energy at 0 K (Hartree): -418.012556
Internal energy at 298.15 K (Hartree): -418.004848
Enthalpy at 298.15 K (Hartree): -418.003904
Free energy at 298.15 K (Hartree): -418.044526
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1692.6672494511
Atomization energy at 298.15 K (kcal/mol): -1702.939571781
Atomization enthalpy at 298.15 K (kcal/mol): -1712.422487789
Atomization free energy at 298.15 K (kcal/mol): -1576.2285619381