Molecule SMILES: OC1(CC1)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.33786, 1.57795, 1.22925
Dipole moment mu (Debye): 2.6738
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1050.6721
Zero-point vibrational energy (Hartree): 0.122254
Internal energy at 0 K (Hartree): -437.850771
Internal energy at 298.15 K (Hartree): -437.84216
Enthalpy at 298.15 K (Hartree): -437.841216
Free energy at 298.15 K (Hartree): -437.884108
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1603.4166443811
Atomization energy at 298.15 K (kcal/mol): -1612.2337733401
Atomization enthalpy at 298.15 K (kcal/mol): -1621.123693343
Atomization free energy at 298.15 K (kcal/mol): -1494.5733258041