Molecule SMILES: C(CC#N)COCC=O
Rotational constants A, B, C (GHz): 10.4959, 0.42399, 0.4117
Dipole moment mu (Debye): 2.9651
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 2450.4399
Zero-point vibrational energy (Hartree): 0.144347
Internal energy at 0 K (Hartree): -439.095778
Internal energy at 298.15 K (Hartree): -439.085338
Enthalpy at 298.15 K (Hartree): -439.084394
Free energy at 298.15 K (Hartree): -439.133497
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1756.8181220301
Atomization energy at 298.15 K (kcal/mol): -1766.264642516
Atomization enthalpy at 298.15 K (kcal/mol): -1776.340554529
Atomization free energy at 298.15 K (kcal/mol): -1637.353586119