Molecule SMILES: OC1CC=CC1OC=N
Rotational constants A, B, C (GHz): 3.05613, 1.19331, 0.95776
Dipole moment mu (Debye): 2.8013
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1239.6343
Zero-point vibrational energy (Hartree): 0.147828
Internal energy at 0 K (Hartree): -439.086862
Internal energy at 298.15 K (Hartree): -439.078228
Enthalpy at 298.15 K (Hartree): -439.077284
Free energy at 298.15 K (Hartree): -439.12119
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1751.2232517861
Atomization energy at 298.15 K (kcal/mol): -1761.8030535261
Atomization enthalpy at 298.15 K (kcal/mol): -1771.878965539
Atomization free energy at 298.15 K (kcal/mol): -1629.630832856