Molecule SMILES: CCC1CC1(CC)OC
Rotational constants A, B, C (GHz): 2.39338, 1.04453, 0.83528
Dipole moment mu (Debye): 0.979
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1545.7076
Zero-point vibrational energy (Hartree): 0.226341
Internal energy at 0 K (Hartree): -389.478188
Internal energy at 298.15 K (Hartree): -389.466996
Enthalpy at 298.15 K (Hartree): -389.466052
Free energy at 298.15 K (Hartree): -389.51445
Heat capacity at 298.15 K (cal/mol K): 40.98
Atomization energy at 0 K (kcal/mol): -2281.0360030851
Atomization energy at 298.15 K (kcal/mol): -2296.2317610291
Atomization enthalpy at 298.15 K (kcal/mol): -2310.458645077
Atomization free energy at 298.15 K (kcal/mol): -2114.4229509501