Molecule SMILES: CC1N=C2OC3C1C23
Rotational constants A, B, C (GHz): 4.35431, 2.13177, 1.87758
Dipole moment mu (Debye): 3.5365
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 745.7895
Zero-point vibrational energy (Hartree): 0.117541
Internal energy at 0 K (Hartree): -362.52399
Internal energy at 298.15 K (Hartree): -362.5176
Enthalpy at 298.15 K (Hartree): -362.516656
Free energy at 298.15 K (Hartree): -362.554161
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1438.882529563
Atomization energy at 298.15 K (kcal/mol): -1448.204803267
Atomization enthalpy at 298.15 K (kcal/mol): -1456.502354774
Atomization free energy at 298.15 K (kcal/mol): -1337.435659569