Molecule SMILES: CN=COC1C(C)C1O
Rotational constants A, B, C (GHz): 3.26145, 0.85924, 0.79507
Dipole moment mu (Debye): 3.0633
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1540.0104
Zero-point vibrational energy (Hartree): 0.168027
Internal energy at 0 K (Hartree): -440.255408
Internal energy at 298.15 K (Hartree): -440.245082
Enthalpy at 298.15 K (Hartree): -440.244138
Free energy at 298.15 K (Hartree): -440.291339
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1856.644763786
Atomization energy at 298.15 K (kcal/mol): -1867.939925786
Atomization enthalpy at 298.15 K (kcal/mol): -1879.201829809
Atomization free energy at 298.15 K (kcal/mol): -1722.687280011