Molecule SMILES: COCC(CC=O)C#N
Rotational constants A, B, C (GHz): 2.93859, 0.79531, 0.65553
Dipole moment mu (Debye): 4.3553
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1675.5589
Zero-point vibrational energy (Hartree): 0.144404
Internal energy at 0 K (Hartree): -439.091987
Internal energy at 298.15 K (Hartree): -439.081543
Enthalpy at 298.15 K (Hartree): -439.080599
Free energy at 298.15 K (Hartree): -439.129197
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1754.4392354111
Atomization energy at 298.15 K (kcal/mol): -1763.8832458611
Atomization enthalpy at 298.15 K (kcal/mol): -1773.959157874
Atomization free energy at 298.15 K (kcal/mol): -1634.6552974191