Molecule SMILES: COC(CCC#N)C=O
Rotational constants A, B, C (GHz): 2.59207, 0.81587, 0.64794
Dipole moment mu (Debye): 4.6792
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1662.9557
Zero-point vibrational energy (Hartree): 0.144435
Internal energy at 0 K (Hartree): -439.096766
Internal energy at 298.15 K (Hartree): -439.08643
Enthalpy at 298.15 K (Hartree): -439.085485
Free energy at 298.15 K (Hartree): -439.133678
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1757.4381009221
Atomization energy at 298.15 K (kcal/mol): -1766.949882344
Atomization enthalpy at 298.15 K (kcal/mol): -1777.025166848
Atomization free energy at 298.15 K (kcal/mol): -1637.467165248