Molecule SMILES: OCC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 1.97065, 1.56233, 1.28293
Dipole moment mu (Debye): 3.1139
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1069.0985
Zero-point vibrational energy (Hartree): 0.123027
Internal energy at 0 K (Hartree): -437.899697
Internal energy at 298.15 K (Hartree): -437.890807
Enthalpy at 298.15 K (Hartree): -437.889862
Free energy at 298.15 K (Hartree): -437.933694
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1634.1181497151
Atomization energy at 298.15 K (kcal/mol): -1642.760203663
Atomization enthalpy at 298.15 K (kcal/mol): -1651.649496157
Atomization free energy at 298.15 K (kcal/mol): -1525.688987078