Molecule SMILES: CC1OC1C1=NNC=C1
Rotational constants A, B, C (GHz): 3.88329, 1.12312, 1.01068
Dipole moment mu (Debye): 3.437
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1203.3785
Zero-point vibrational energy (Hartree): 0.137377
Internal energy at 0 K (Hartree): -418.009278
Internal energy at 298.15 K (Hartree): -418.001343
Enthalpy at 298.15 K (Hartree): -418.000399
Free energy at 298.15 K (Hartree): -418.042348
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1690.610274949
Atomization energy at 298.15 K (kcal/mol): -1700.740152736
Atomization enthalpy at 298.15 K (kcal/mol): -1710.223068744
Atomization free energy at 298.15 K (kcal/mol): -1574.861847336