Molecule SMILES: O=C1CC(CCC#N)O1
Rotational constants A, B, C (GHz): 5.38657, 0.68531, 0.65716
Dipole moment mu (Debye): 4.0057
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1627.5166
Zero-point vibrational energy (Hartree): 0.124058
Internal energy at 0 K (Hartree): -437.932215
Internal energy at 298.15 K (Hartree): -437.9237
Enthalpy at 298.15 K (Hartree): -437.922756
Free energy at 298.15 K (Hartree): -437.966611
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1654.5234873771
Atomization energy at 298.15 K (kcal/mol): -1663.4008572001
Atomization enthalpy at 298.15 K (kcal/mol): -1672.290777203
Atomization free energy at 298.15 K (kcal/mol): -1546.344700831