Molecule SMILES: OC1(CC1)C1OC1C#N
Rotational constants A, B, C (GHz): 2.5676, 1.36139, 1.20376
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1081.3433
Zero-point vibrational energy (Hartree): 0.122455
Internal energy at 0 K (Hartree): -437.85023
Internal energy at 298.15 K (Hartree): -437.841643
Enthalpy at 298.15 K (Hartree): -437.840699
Free energy at 298.15 K (Hartree): -437.884076
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1603.0771620121
Atomization energy at 298.15 K (kcal/mol): -1611.909351187
Atomization enthalpy at 298.15 K (kcal/mol): -1620.79927119
Atomization free energy at 298.15 K (kcal/mol): -1494.553245516