Molecule SMILES: CCCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.84235, 0.96288, 0.9187
Dipole moment mu (Debye): 1.451
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1424.3977
Zero-point vibrational energy (Hartree): 0.206761
Internal energy at 0 K (Hartree): -388.2862
Internal energy at 298.15 K (Hartree): -388.277351
Enthalpy at 298.15 K (Hartree): -388.276407
Free energy at 298.15 K (Hartree): -388.320023
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -2160.9044251071
Atomization energy at 298.15 K (kcal/mol): -2175.7933311501
Atomization enthalpy at 298.15 K (kcal/mol): -2188.834223188
Atomization free energy at 298.15 K (kcal/mol): -2006.1318402931