Molecule SMILES: CC1C2C3(CC3)OC12C
Rotational constants A, B, C (GHz): 2.49922, 1.54988, 1.16848
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1157.2785
Zero-point vibrational energy (Hartree): 0.180643
Internal energy at 0 K (Hartree): -387.043197
Internal energy at 298.15 K (Hartree): -387.034183
Enthalpy at 298.15 K (Hartree): -387.033238
Free energy at 298.15 K (Hartree): -387.076313
Heat capacity at 298.15 K (cal/mol K): 35.164
Atomization energy at 0 K (kcal/mol): -2008.7604754941
Atomization energy at 298.15 K (kcal/mol): -2021.7687370641
Atomization enthalpy at 298.15 K (kcal/mol): -2033.623009583
Atomization free energy at 298.15 K (kcal/mol): -1866.9152035891