Molecule SMILES: C1CC(O1)C1=NON=C1
Rotational constants A, B, C (GHz): 4.8679, 1.05678, 0.96958
Dipole moment mu (Debye): 3.9507
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1186.8155
Zero-point vibrational energy (Hartree): 0.113518
Internal energy at 0 K (Hartree): -453.879444
Internal energy at 298.15 K (Hartree): -453.872134
Enthalpy at 298.15 K (Hartree): -453.87119
Free energy at 298.15 K (Hartree): -453.912747
Heat capacity at 298.15 K (cal/mol K): 26.009
Atomization energy at 0 K (kcal/mol): -1472.805038594
Atomization energy at 298.15 K (kcal/mol): -1481.549376509
Atomization enthalpy at 298.15 K (kcal/mol): -1489.846300507
Atomization free energy at 298.15 K (kcal/mol): -1370.317758678