Molecule SMILES: CC1CCN=COCO1
Rotational constants A, B, C (GHz): 2.51268, 1.53911, 1.09068
Dipole moment mu (Debye): 1.763
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1150.6184
Zero-point vibrational energy (Hartree): 0.172174
Internal energy at 0 K (Hartree): -440.286329
Internal energy at 298.15 K (Hartree): -440.277912
Enthalpy at 298.15 K (Hartree): -440.276968
Free energy at 298.15 K (Hartree): -440.319086
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1876.0479695751
Atomization energy at 298.15 K (kcal/mol): -1888.5410462561
Atomization enthalpy at 298.15 K (kcal/mol): -1899.8029502791
Atomization free energy at 298.15 K (kcal/mol): -1740.0987722341