Molecule SMILES: CC1C2C(C)C(O)C12C
Rotational constants A, B, C (GHz): 1.99274, 1.47849, 1.32999
Dipole moment mu (Debye): 1.681
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1184.7546
Zero-point vibrational energy (Hartree): 0.204229
Internal energy at 0 K (Hartree): -388.266875
Internal energy at 298.15 K (Hartree): -388.256585
Enthalpy at 298.15 K (Hartree): -388.255641
Free energy at 298.15 K (Hartree): -388.301327
Heat capacity at 298.15 K (cal/mol K): 38.72
Atomization energy at 0 K (kcal/mol): -2148.7778136821
Atomization energy at 298.15 K (kcal/mol): -2162.7624792561
Atomization enthalpy at 298.15 K (kcal/mol): -2175.803371294
Atomization free energy at 298.15 K (kcal/mol): -1994.3999320291