Molecule SMILES: CC(CC=O)CC#N
Rotational constants A, B, C (GHz): 6.45025, 0.85589, 0.80096
Dipole moment mu (Debye): 2.2544
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1358.0483
Zero-point vibrational energy (Hartree): 0.139848
Internal energy at 0 K (Hartree): -363.893886
Internal energy at 298.15 K (Hartree): -363.884724
Enthalpy at 298.15 K (Hartree): -363.88378
Free energy at 298.15 K (Hartree): -363.928674
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1670.6529787131
Atomization energy at 298.15 K (kcal/mol): -1680.0129029571
Atomization enthalpy at 298.15 K (kcal/mol): -1689.496446474
Atomization free energy at 298.15 K (kcal/mol): -1558.732356