Molecule SMILES: O=C1COCC1CC#N
Rotational constants A, B, C (GHz): 3.43942, 1.11041, 0.89156
Dipole moment mu (Debye): 4.7618
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1245.3166
Zero-point vibrational energy (Hartree): 0.124183
Internal energy at 0 K (Hartree): -437.91478
Internal energy at 298.15 K (Hartree): -437.906443
Enthalpy at 298.15 K (Hartree): -437.905499
Free energy at 298.15 K (Hartree): -437.948662
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1643.5828679621
Atomization energy at 298.15 K (kcal/mol): -1652.5719343871
Atomization enthalpy at 298.15 K (kcal/mol): -1661.46185439
Atomization free energy at 298.15 K (kcal/mol): -1535.0815417901