Molecule SMILES: CCC1COCCC=C1
Rotational constants A, B, C (GHz): 2.54382, 1.25591, 1.01214
Dipole moment mu (Debye): 0.9053
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1309.2118
Zero-point vibrational energy (Hartree): 0.207197
Internal energy at 0 K (Hartree): -388.297012
Internal energy at 298.15 K (Hartree): -388.287788
Enthalpy at 298.15 K (Hartree): -388.286844
Free energy at 298.15 K (Hartree): -388.331392
Heat capacity at 298.15 K (cal/mol K): 35.132
Atomization energy at 0 K (kcal/mol): -2167.689052415
Atomization energy at 298.15 K (kcal/mol): -2182.342642583
Atomization enthalpy at 298.15 K (kcal/mol): -2195.383534621
Atomization free energy at 298.15 K (kcal/mol): -2013.265990114