Molecule SMILES: CC1(C)CC2CC2CO1
Rotational constants A, B, C (GHz): 2.77219, 1.40882, 1.2751
Dipole moment mu (Debye): 1.2584
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1144.0383
Zero-point vibrational energy (Hartree): 0.206663
Internal energy at 0 K (Hartree): -388.294171
Internal energy at 298.15 K (Hartree): -388.285418
Enthalpy at 298.15 K (Hartree): -388.284474
Free energy at 298.15 K (Hartree): -388.326907
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -2165.9062993461
Atomization energy at 298.15 K (kcal/mol): -2180.8554462531
Atomization enthalpy at 298.15 K (kcal/mol): -2193.896338291
Atomization free energy at 298.15 K (kcal/mol): -2010.4516122491