Molecule SMILES: CC1CC2CC3OC1C23
Rotational constants A, B, C (GHz): 2.91355, 1.69703, 1.41184
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1015.1284
Zero-point vibrational energy (Hartree): 0.185181
Internal energy at 0 K (Hartree): -387.078084
Internal energy at 298.15 K (Hartree): -387.070723
Enthalpy at 298.15 K (Hartree): -387.069779
Free energy at 298.15 K (Hartree): -387.10977
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -2030.6523819771
Atomization energy at 298.15 K (kcal/mol): -2044.6979159241
Atomization enthalpy at 298.15 K (kcal/mol): -2056.552815952
Atomization free energy at 298.15 K (kcal/mol): -1887.9097722021