Molecule SMILES: CC1C2CC1C2O
Rotational constants A, B, C (GHz): 4.71494, 2.30989, 1.92259
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 727.7872
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -309.663477
Internal energy at 298.15 K (Hartree): -309.656789
Enthalpy at 298.15 K (Hartree): -309.655844
Free energy at 298.15 K (Hartree): -309.693614
Heat capacity at 298.15 K (cal/mol K): 26.211
Atomization energy at 0 K (kcal/mol): -1578.521479824
Atomization energy at 298.15 K (kcal/mol): -1589.4338613341
Atomization enthalpy at 298.15 K (kcal/mol): -1598.917404851
Atomization free energy at 298.15 K (kcal/mol): -1466.4320571901