Molecule SMILES: CCC1(CC)CC(C)O1
Rotational constants A, B, C (GHz): 2.05825, 1.31935, 1.0012
Dipole moment mu (Debye): 1.3917
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1377.4687
Zero-point vibrational energy (Hartree): 0.227056
Internal energy at 0 K (Hartree): -389.497533
Internal energy at 298.15 K (Hartree): -389.486829
Enthalpy at 298.15 K (Hartree): -389.485885
Free energy at 298.15 K (Hartree): -389.533123
Heat capacity at 298.15 K (cal/mol K): 40.093
Atomization energy at 0 K (kcal/mol): -2293.17516469
Atomization energy at 298.15 K (kcal/mol): -2308.6771470261
Atomization enthalpy at 298.15 K (kcal/mol): -2322.904031074
Atomization free energy at 298.15 K (kcal/mol): -2126.1404265071