Molecule SMILES: OCC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.86591, 1.08371, 0.90841
Dipole moment mu (Debye): 5.6939
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1282.7158
Zero-point vibrational energy (Hartree): 0.122925
Internal energy at 0 K (Hartree): -437.898999
Internal energy at 298.15 K (Hartree): -437.890079
Enthalpy at 298.15 K (Hartree): -437.889135
Free energy at 298.15 K (Hartree): -437.933472
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1633.6801484331
Atomization energy at 298.15 K (kcal/mol): -1642.303377111
Atomization enthalpy at 298.15 K (kcal/mol): -1651.193297114
Atomization free energy at 298.15 K (kcal/mol): -1525.54968008