Molecule SMILES: CC1(CC(O1)(C)C)C
Rotational constants A, B, C (GHz): 3.26231, 1.66044, 1.36767
Dipole moment mu (Debye): 1.4541
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1038.8885
Zero-point vibrational energy (Hartree): 0.197218
Internal energy at 0 K (Hartree): -350.218079
Internal energy at 298.15 K (Hartree): -350.208585
Enthalpy at 298.15 K (Hartree): -350.207641
Free energy at 298.15 K (Hartree): -350.251252
Heat capacity at 298.15 K (cal/mol K): 36.458
Atomization energy at 0 K (kcal/mol): -2022.005935466
Atomization energy at 298.15 K (kcal/mol): -2035.6009179511
Atomization enthalpy at 298.15 K (kcal/mol): -2048.049441493
Atomization free energy at 298.15 K (kcal/mol): -1875.9525882071