Molecule SMILES: CC1OC2C3CC3C12C
Rotational constants A, B, C (GHz): 2.16456, 1.83986, 1.49447
Dipole moment mu (Debye): 1.7788
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1034.4311
Zero-point vibrational energy (Hartree): 0.182308
Internal energy at 0 K (Hartree): -387.037959
Internal energy at 298.15 K (Hartree): -387.02966
Enthalpy at 298.15 K (Hartree): -387.028716
Free energy at 298.15 K (Hartree): -387.070111
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -2005.4735833521
Atomization energy at 298.15 K (kcal/mol): -2018.930513857
Atomization enthalpy at 298.15 K (kcal/mol): -2030.785413885
Atomization free energy at 298.15 K (kcal/mol): -1863.023392771