Molecule SMILES: OC(C#N)C12CC1CO2
Rotational constants A, B, C (GHz): 2.91154, 1.33374, 1.09217
Dipole moment mu (Debye): 2.9489
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1108.5402
Zero-point vibrational energy (Hartree): 0.123419
Internal energy at 0 K (Hartree): -437.839713
Internal energy at 298.15 K (Hartree): -437.831378
Enthalpy at 298.15 K (Hartree): -437.830434
Free energy at 298.15 K (Hartree): -437.873024
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1596.4776498591
Atomization energy at 298.15 K (kcal/mol): -1605.467971302
Atomization enthalpy at 298.15 K (kcal/mol): -1614.357891305
Atomization free energy at 298.15 K (kcal/mol): -1487.618016048