Molecule SMILES: OC(CCC#N)C1CO1
Rotational constants A, B, C (GHz): 3.86498, 0.70999, 0.62975
Dipole moment mu (Debye): 4.5285
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1703.8859
Zero-point vibrational energy (Hartree): 0.145888
Internal energy at 0 K (Hartree): -439.07203
Internal energy at 298.15 K (Hartree): -439.062371
Enthalpy at 298.15 K (Hartree): -439.061427
Free energy at 298.15 K (Hartree): -439.107763
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1741.916038298
Atomization energy at 298.15 K (kcal/mol): -1751.852643313
Atomization enthalpy at 298.15 K (kcal/mol): -1761.928555326
Atomization free energy at 298.15 K (kcal/mol): -1621.2052695131