Molecule SMILES: CC(CC#N)CC(N)=O
Rotational constants A, B, C (GHz): 4.38153, 0.70419, 0.67809
Dipole moment mu (Debye): 6.7695
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1653.3799
Zero-point vibrational energy (Hartree): 0.157598
Internal energy at 0 K (Hartree): -419.26854
Internal energy at 298.15 K (Hartree): -419.257978
Enthalpy at 298.15 K (Hartree): -419.257034
Free energy at 298.15 K (Hartree): -419.305439
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -1852.956893393
Atomization energy at 298.15 K (kcal/mol): -1863.215410525
Atomization enthalpy at 298.15 K (kcal/mol): -1873.884318543
Atomization free energy at 298.15 K (kcal/mol): -1726.240235969