Molecule SMILES: CN=C1CC2(O)CC2O1
Rotational constants A, B, C (GHz): 4.22652, 1.09088, 0.97245
Dipole moment mu (Debye): 2.4923
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1243.3208
Zero-point vibrational energy (Hartree): 0.146628
Internal energy at 0 K (Hartree): -439.07876
Internal energy at 298.15 K (Hartree): -439.070082
Enthalpy at 298.15 K (Hartree): -439.069138
Free energy at 298.15 K (Hartree): -439.112391
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1746.139173868
Atomization energy at 298.15 K (kcal/mol): -1756.6913652121
Atomization enthalpy at 298.15 K (kcal/mol): -1766.767277225
Atomization free energy at 298.15 K (kcal/mol): -1624.109381165