Molecule SMILES: CC1C(C)C1(C)CO
Rotational constants A, B, C (GHz): 2.83676, 1.43784, 1.28646
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1112.126
Zero-point vibrational energy (Hartree): 0.198007
Internal energy at 0 K (Hartree): -350.195823
Internal energy at 298.15 K (Hartree): -350.18561
Enthalpy at 298.15 K (Hartree): -350.184666
Free energy at 298.15 K (Hartree): -350.230253
Heat capacity at 298.15 K (cal/mol K): 37.121
Atomization energy at 0 K (kcal/mol): -2008.0400951621
Atomization energy at 298.15 K (kcal/mol): -2021.1838986761
Atomization enthalpy at 298.15 K (kcal/mol): -2033.632422218
Atomization free energy at 298.15 K (kcal/mol): -1862.7755267161