Molecule SMILES: CC1C2CC(O)C(C)C12
Rotational constants A, B, C (GHz): 2.0129, 1.59071, 1.45484
Dipole moment mu (Debye): 1.5196
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1114.9814
Zero-point vibrational energy (Hartree): 0.206758
Internal energy at 0 K (Hartree): -388.290712
Internal energy at 298.15 K (Hartree): -388.281502
Enthalpy at 298.15 K (Hartree): -388.280557
Free energy at 298.15 K (Hartree): -388.32395
Heat capacity at 298.15 K (cal/mol K): 36.297
Atomization energy at 0 K (kcal/mol): -2163.735745715
Atomization energy at 298.15 K (kcal/mol): -2178.3981210091
Atomization enthalpy at 298.15 K (kcal/mol): -2191.438385538
Atomization free energy at 298.15 K (kcal/mol): -2008.5960681361