Molecule SMILES: OC12C3CC1C3OC2=N
Rotational constants A, B, C (GHz): 3.00281, 1.96444, 1.38493
Dipole moment mu (Debye): 2.0035
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 908.2297
Zero-point vibrational energy (Hartree): 0.126087
Internal energy at 0 K (Hartree): -437.854428
Internal energy at 298.15 K (Hartree): -437.847744
Enthalpy at 298.15 K (Hartree): -437.846799
Free energy at 298.15 K (Hartree): -437.885163
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1605.7114447941
Atomization energy at 298.15 K (kcal/mol): -1615.7377835961
Atomization enthalpy at 298.15 K (kcal/mol): -1624.62707609
Atomization free energy at 298.15 K (kcal/mol): -1495.235347799