Molecule SMILES: CC1CC(C)=CC1CO
Rotational constants A, B, C (GHz): 1.95605, 1.34955, 0.88244
Dipole moment mu (Debye): 1.9909
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1405.7012
Zero-point vibrational energy (Hartree): 0.205558
Internal energy at 0 K (Hartree): -388.309465
Internal energy at 298.15 K (Hartree): -388.299548
Enthalpy at 298.15 K (Hartree): -388.298604
Free energy at 298.15 K (Hartree): -388.344016
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -2175.5034219921
Atomization energy at 298.15 K (kcal/mol): -2189.7221484231
Atomization enthalpy at 298.15 K (kcal/mol): -2202.763040461
Atomization free energy at 298.15 K (kcal/mol): -2021.1876637301