Molecule SMILES: CC(O)C1OC1CC#N
Rotational constants A, B, C (GHz): 3.86822, 0.79585, 0.7229
Dipole moment mu (Debye): 5.3125
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1557.5593
Zero-point vibrational energy (Hartree): 0.145091
Internal energy at 0 K (Hartree): -439.07486
Internal energy at 298.15 K (Hartree): -439.064954
Enthalpy at 298.15 K (Hartree): -439.06401
Free energy at 298.15 K (Hartree): -439.111072
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1743.6918887681
Atomization energy at 298.15 K (kcal/mol): -1753.47349906
Atomization enthalpy at 298.15 K (kcal/mol): -1763.549411073
Atomization free energy at 298.15 K (kcal/mol): -1623.281696794