Molecule SMILES: CC1(CC=CCCO1)C
Rotational constants A, B, C (GHz): 2.48418, 1.44869, 1.18607
Dipole moment mu (Debye): 0.9016
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1184.0342
Zero-point vibrational energy (Hartree): 0.205693
Internal energy at 0 K (Hartree): -388.302874
Internal energy at 298.15 K (Hartree): -388.293618
Enthalpy at 298.15 K (Hartree): -388.292674
Free energy at 298.15 K (Hartree): -388.336098
Heat capacity at 298.15 K (cal/mol K): 36.703
Atomization energy at 0 K (kcal/mol): -2171.367510173
Atomization energy at 298.15 K (kcal/mol): -2186.0010200531
Atomization enthalpy at 298.15 K (kcal/mol): -2199.041912091
Atomization free energy at 298.15 K (kcal/mol): -2016.2190474681