Molecule SMILES: CC1C2CC3OC3C12C
Rotational constants A, B, C (GHz): 2.09812, 1.7971, 1.48156
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1050.4273
Zero-point vibrational energy (Hartree): 0.182778
Internal energy at 0 K (Hartree): -387.071042
Internal energy at 298.15 K (Hartree): -387.06259
Enthalpy at 298.15 K (Hartree): -387.061645
Free energy at 298.15 K (Hartree): -387.103529
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -2026.233463599
Atomization energy at 298.15 K (kcal/mol): -2039.5943852271
Atomization enthalpy at 298.15 K (kcal/mol): -2051.448657746
Atomization free energy at 298.15 K (kcal/mol): -1883.993488533