Molecule SMILES: CC1CCOCCC=C1
Rotational constants A, B, C (GHz): 2.35239, 1.41657, 1.03004
Dipole moment mu (Debye): 0.8969
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1265.2238
Zero-point vibrational energy (Hartree): 0.207358
Internal energy at 0 K (Hartree): -388.29601
Internal energy at 298.15 K (Hartree): -388.287113
Enthalpy at 298.15 K (Hartree): -388.286169
Free energy at 298.15 K (Hartree): -388.329073
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -2167.0602883971
Atomization energy at 298.15 K (kcal/mol): -2181.919074008
Atomization enthalpy at 298.15 K (kcal/mol): -2194.959966046
Atomization free energy at 298.15 K (kcal/mol): -2011.810796743