Molecule SMILES: COCC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.80908, 0.79665, 0.70666
Dipole moment mu (Debye): 3.7293
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1584.5057
Zero-point vibrational energy (Hartree): 0.144321
Internal energy at 0 K (Hartree): -439.09565
Internal energy at 298.15 K (Hartree): -439.085186
Enthalpy at 298.15 K (Hartree): -439.084242
Free energy at 298.15 K (Hartree): -439.132271
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -1756.7378008781
Atomization energy at 298.15 K (kcal/mol): -1766.1692611481
Atomization enthalpy at 298.15 K (kcal/mol): -1776.245173161
Atomization free energy at 298.15 K (kcal/mol): -1636.584260085