Molecule SMILES: OC1C2COC2C1C#N
Rotational constants A, B, C (GHz): 2.39456, 1.73657, 1.3629
Dipole moment mu (Debye): 4.4321
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 972.5661
Zero-point vibrational energy (Hartree): 0.124656
Internal energy at 0 K (Hartree): -437.853867
Internal energy at 298.15 K (Hartree): -437.845923
Enthalpy at 298.15 K (Hartree): -437.844979
Free energy at 298.15 K (Hartree): -437.886968
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1605.3594122451
Atomization energy at 298.15 K (kcal/mol): -1614.5950897071
Atomization enthalpy at 298.15 K (kcal/mol): -1623.4850097101
Atomization free energy at 298.15 K (kcal/mol): -1496.3680015441