Molecule SMILES: CCC1(C)CCN=CO1
Rotational constants A, B, C (GHz): 3.04249, 1.23538, 1.11256
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1221.6883
Zero-point vibrational energy (Hartree): 0.194694
Internal energy at 0 K (Hartree): -404.378835
Internal energy at 298.15 K (Hartree): -404.369605
Enthalpy at 298.15 K (Hartree): -404.368661
Free energy at 298.15 K (Hartree): -404.412471
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -2070.429549978
Atomization energy at 298.15 K (kcal/mol): -2084.1901948391
Atomization enthalpy at 298.15 K (kcal/mol): -2096.638090872
Atomization free energy at 298.15 K (kcal/mol): -1921.9169949481