Molecule SMILES: CC1CC=CC2CC2O1
Rotational constants A, B, C (GHz): 2.69586, 1.56537, 1.17497
Dipole moment mu (Debye): 1.0438
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1125.2088
Zero-point vibrational energy (Hartree): 0.183589
Internal energy at 0 K (Hartree): -387.080588
Internal energy at 298.15 K (Hartree): -387.072415
Enthalpy at 298.15 K (Hartree): -387.071471
Free energy at 298.15 K (Hartree): -387.112898
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -2032.223664513
Atomization energy at 298.15 K (kcal/mol): -2045.7596611521
Atomization enthalpy at 298.15 K (kcal/mol): -2057.61456118
Atomization free energy at 298.15 K (kcal/mol): -1889.872620354