Molecule SMILES: CC1CC1C1CC2OC12
Rotational constants A, B, C (GHz): 3.66679, 1.0475, 0.91416
Dipole moment mu (Debye): 1.7549
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1339.7659
Zero-point vibrational energy (Hartree): 0.182326
Internal energy at 0 K (Hartree): -387.037378
Internal energy at 298.15 K (Hartree): -387.028784
Enthalpy at 298.15 K (Hartree): -387.02784
Free energy at 298.15 K (Hartree): -387.071041
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -2005.1090006231
Atomization energy at 298.15 K (kcal/mol): -2018.3808159731
Atomization enthalpy at 298.15 K (kcal/mol): -2030.235716001
Atomization free energy at 298.15 K (kcal/mol): -1863.6069761411