Molecule SMILES: CC1(OCCC1=O)C#N
Rotational constants A, B, C (GHz): 2.05523, 1.64693, 1.43206
Dipole moment mu (Debye): 3.9851
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1016.9304
Zero-point vibrational energy (Hartree): 0.123043
Internal energy at 0 K (Hartree): -437.920392
Internal energy at 298.15 K (Hartree): -437.911796
Enthalpy at 298.15 K (Hartree): -437.910852
Free energy at 298.15 K (Hartree): -437.953796
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1647.1044484701
Atomization energy at 298.15 K (kcal/mol): -1655.930990064
Atomization enthalpy at 298.15 K (kcal/mol): -1664.820910067
Atomization free energy at 298.15 K (kcal/mol): -1538.3031729961