Molecule SMILES: O=CC1OCCC1C#N
Rotational constants A, B, C (GHz): 2.14287, 1.59235, 1.10354
Dipole moment mu (Debye): 4.658
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1103.1008
Zero-point vibrational energy (Hartree): 0.123944
Internal energy at 0 K (Hartree): -437.905397
Internal energy at 298.15 K (Hartree): -437.896868
Enthalpy at 298.15 K (Hartree): -437.895923
Free energy at 298.15 K (Hartree): -437.939841
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1637.6949510151
Atomization energy at 298.15 K (kcal/mol): -1646.563535712
Atomization enthalpy at 298.15 K (kcal/mol): -1655.452828206
Atomization free energy at 298.15 K (kcal/mol): -1529.546284901