Molecule SMILES: CC1OC11C2CC1C2C
Rotational constants A, B, C (GHz): 2.9119, 1.38997, 1.13806
Dipole moment mu (Debye): 1.6245
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 1176.2888
Zero-point vibrational energy (Hartree): 0.181862
Internal energy at 0 K (Hartree): -387.025098
Internal energy at 298.15 K (Hartree): -387.016543
Enthalpy at 298.15 K (Hartree): -387.015599
Free energy at 298.15 K (Hartree): -387.057809
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1997.4031901031
Atomization energy at 298.15 K (kcal/mol): -2010.699478304
Atomization enthalpy at 298.15 K (kcal/mol): -2022.554378332
Atomization free energy at 298.15 K (kcal/mol): -1855.303777053