Molecule SMILES: OC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 4.64125, 1.20413, 1.05374
Dipole moment mu (Debye): 4.9492
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1079.1138
Zero-point vibrational energy (Hartree): 0.117814
Internal energy at 0 K (Hartree): -399.781122
Internal energy at 298.15 K (Hartree): -399.77295
Enthalpy at 298.15 K (Hartree): -399.772006
Free energy at 298.15 K (Hartree): -399.814523
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1463.559320988
Atomization energy at 298.15 K (kcal/mol): -1471.762746145
Atomization enthalpy at 298.15 K (kcal/mol): -1480.060297652
Atomization free energy at 298.15 K (kcal/mol): -1363.8832813921