Molecule SMILES: CN=COCC(C)C#N
Rotational constants A, B, C (GHz): 5.35439, 0.58811, 0.54675
Dipole moment mu (Debye): 2.4728
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1994.8265
Zero-point vibrational energy (Hartree): 0.156769
Internal energy at 0 K (Hartree): -419.218888
Internal energy at 298.15 K (Hartree): -419.208279
Enthalpy at 298.15 K (Hartree): -419.207335
Free energy at 298.15 K (Hartree): -419.256279
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1821.799816525
Atomization energy at 298.15 K (kcal/mol): -1832.028840734
Atomization enthalpy at 298.15 K (kcal/mol): -1842.697748752
Atomization free energy at 298.15 K (kcal/mol): -1695.391893529