Molecule SMILES: C1CC1OC12CC1CC2
Rotational constants A, B, C (GHz): 4.38141, 0.98906, 0.92442
Dipole moment mu (Debye): 0.8094
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1356.7218
Zero-point vibrational energy (Hartree): 0.182167
Internal energy at 0 K (Hartree): -387.032297
Internal energy at 298.15 K (Hartree): -387.023797
Enthalpy at 298.15 K (Hartree): -387.022852
Free energy at 298.15 K (Hartree): -387.066208
Heat capacity at 298.15 K (cal/mol K): 33.002
Atomization energy at 0 K (kcal/mol): -2001.9206273941
Atomization energy at 298.15 K (kcal/mol): -2015.25142859
Atomization enthalpy at 298.15 K (kcal/mol): -2027.105701109
Atomization free energy at 298.15 K (kcal/mol): -1860.574225144