Molecule SMILES: OC1CCC2C1OC2=N
Rotational constants A, B, C (GHz): 3.46445, 1.35754, 1.17917
Dipole moment mu (Debye): 2.8371
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1069.0442
Zero-point vibrational energy (Hartree): 0.149477
Internal energy at 0 K (Hartree): -439.09895
Internal energy at 298.15 K (Hartree): -439.091249
Enthalpy at 298.15 K (Hartree): -439.090305
Free energy at 298.15 K (Hartree): -439.131095
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1758.8085805781
Atomization energy at 298.15 K (kcal/mol): -1769.9738482151
Atomization enthalpy at 298.15 K (kcal/mol): -1780.049760228
Atomization free energy at 298.15 K (kcal/mol): -1635.846309501