Molecule SMILES: CC1C2COC1C(=N)O2
Rotational constants A, B, C (GHz): 2.96679, 1.52803, 1.47288
Dipole moment mu (Debye): 3.547
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 987.9314
Zero-point vibrational energy (Hartree): 0.14988
Internal energy at 0 K (Hartree): -439.100439
Internal energy at 298.15 K (Hartree): -439.093092
Enthalpy at 298.15 K (Hartree): -439.092147
Free energy at 298.15 K (Hartree): -439.13199
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1759.7429414791
Atomization energy at 298.15 K (kcal/mol): -1771.1303473021
Atomization enthalpy at 298.15 K (kcal/mol): -1781.2056318061
Atomization free energy at 298.15 K (kcal/mol): -1636.407930056