Molecule SMILES: C1CC2CCCN=C2O1
Rotational constants A, B, C (GHz): 3.25106, 1.47235, 1.07808
Dipole moment mu (Debye): 3.5893
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1137.7273
Zero-point vibrational energy (Hartree): 0.175239
Internal energy at 0 K (Hartree): -403.1879
Internal energy at 298.15 K (Hartree): -403.180555
Enthalpy at 298.15 K (Hartree): -403.179611
Free energy at 298.15 K (Hartree): -403.219589
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1950.9587389771
Atomization energy at 298.15 K (kcal/mol): -1964.1251328151
Atomization enthalpy at 298.15 K (kcal/mol): -1975.387036838
Atomization free energy at 298.15 K (kcal/mol): -1814.5953856961