Molecule SMILES: COCC(=O)CCC#N
Rotational constants A, B, C (GHz): 6.51684, 0.55863, 0.52116
Dipole moment mu (Debye): 4.2863
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 2031.4894
Zero-point vibrational energy (Hartree): 0.144194
Internal energy at 0 K (Hartree): -439.102835
Internal energy at 298.15 K (Hartree): -439.092299
Enthalpy at 298.15 K (Hartree): -439.091355
Free energy at 298.15 K (Hartree): -439.141479
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1761.2464530431
Atomization energy at 298.15 K (kcal/mol): -1770.6327326651
Atomization enthalpy at 298.15 K (kcal/mol): -1780.708644678
Atomization free energy at 298.15 K (kcal/mol): -1642.362362957