Molecule SMILES: CC12CC3C1C2C3(C)O
Rotational constants A, B, C (GHz): 3.17584, 1.36589, 1.30752
Dipole moment mu (Debye): 1.2916
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1107.8521
Zero-point vibrational energy (Hartree): 0.181538
Internal energy at 0 K (Hartree): -387.05231
Internal energy at 298.15 K (Hartree): -387.043691
Enthalpy at 298.15 K (Hartree): -387.042747
Free energy at 298.15 K (Hartree): -387.084589
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -2014.478965011
Atomization energy at 298.15 K (kcal/mol): -2027.7350926361
Atomization enthalpy at 298.15 K (kcal/mol): -2039.589992664
Atomization free energy at 298.15 K (kcal/mol): -1872.1084680731