Molecule SMILES: CN=COC1CC1CO
Rotational constants A, B, C (GHz): 3.16198, 0.81435, 0.69627
Dipole moment mu (Debye): 3.7065
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1666.7449
Zero-point vibrational energy (Hartree): 0.168962
Internal energy at 0 K (Hartree): -440.255313
Internal energy at 298.15 K (Hartree): -440.245256
Enthalpy at 298.15 K (Hartree): -440.244312
Free energy at 298.15 K (Hartree): -440.291544
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1856.585150431
Atomization energy at 298.15 K (kcal/mol): -1868.049112352
Atomization enthalpy at 298.15 K (kcal/mol): -1879.311016375
Atomization free energy at 298.15 K (kcal/mol): -1722.815919356