Molecule SMILES: CC1OC2CC1C21CC1
Rotational constants A, B, C (GHz): 2.5724, 1.69548, 1.35052
Dipole moment mu (Debye): 1.5306
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1054.0013
Zero-point vibrational energy (Hartree): 0.183591
Internal energy at 0 K (Hartree): -387.054242
Internal energy at 298.15 K (Hartree): -387.046395
Enthalpy at 298.15 K (Hartree): -387.045451
Free energy at 298.15 K (Hartree): -387.086057
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -2015.691312399
Atomization energy at 298.15 K (kcal/mol): -2029.431876972
Atomization enthalpy at 298.15 K (kcal/mol): -2041.286777
Atomization free energy at 298.15 K (kcal/mol): -1873.029651285