Molecule SMILES: OCC1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.69317, 1.1408, 0.85851
Dipole moment mu (Debye): 2.5119
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1286.1617
Zero-point vibrational energy (Hartree): 0.123343
Internal energy at 0 K (Hartree): -437.900788
Internal energy at 298.15 K (Hartree): -437.892074
Enthalpy at 298.15 K (Hartree): -437.89113
Free energy at 298.15 K (Hartree): -437.934861
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1634.8027620341
Atomization energy at 298.15 K (kcal/mol): -1643.555257566
Atomization enthalpy at 298.15 K (kcal/mol): -1652.445177569
Atomization free energy at 298.15 K (kcal/mol): -1526.421290081