Molecule SMILES: CCCC1(C)CN=CO1
Rotational constants A, B, C (GHz): 3.06125, 0.99224, 0.93428
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1407.078
Zero-point vibrational energy (Hartree): 0.19385
Internal energy at 0 K (Hartree): -404.380532
Internal energy at 298.15 K (Hartree): -404.37086
Enthalpy at 298.15 K (Hartree): -404.369916
Free energy at 298.15 K (Hartree): -404.415653
Heat capacity at 298.15 K (cal/mol K): 35.678
Atomization energy at 0 K (kcal/mol): -2071.4944327511
Atomization energy at 298.15 K (kcal/mol): -2084.9777186341
Atomization enthalpy at 298.15 K (kcal/mol): -2097.425614667
Atomization free energy at 298.15 K (kcal/mol): -1923.9137285861