Molecule SMILES: OC1CC2CC1OC2=N
Rotational constants A, B, C (GHz): 2.60502, 1.67492, 1.50202
Dipole moment mu (Debye): 2.4545
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 962.195
Zero-point vibrational energy (Hartree): 0.1509
Internal energy at 0 K (Hartree): -439.112333
Internal energy at 298.15 K (Hartree): -439.105279
Enthalpy at 298.15 K (Hartree): -439.104335
Free energy at 298.15 K (Hartree): -439.143618
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1767.2065335251
Atomization energy at 298.15 K (kcal/mol): -1778.777799485
Atomization enthalpy at 298.15 K (kcal/mol): -1788.853711498
Atomization free energy at 298.15 K (kcal/mol): -1643.704604708