Molecule SMILES: C1C2CC3OC4C(C12)C34
Rotational constants A, B, C (GHz): 2.84657, 1.9881, 1.6516
Dipole moment mu (Debye): 1.6611
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 895.152
Zero-point vibrational energy (Hartree): 0.162811
Internal energy at 0 K (Hartree): -385.845143
Internal energy at 298.15 K (Hartree): -385.838779
Enthalpy at 298.15 K (Hartree): -385.837835
Free energy at 298.15 K (Hartree): -385.875418
Heat capacity at 298.15 K (cal/mol K): 27.596
Atomization energy at 0 K (kcal/mol): -1884.8224279221
Atomization energy at 298.15 K (kcal/mol): -1897.716482854
Atomization enthalpy at 298.15 K (kcal/mol): -1908.385390872
Atomization free energy at 298.15 K (kcal/mol): -1754.5653647201