Molecule SMILES: CC1CC(C)(C)O1
Rotational constants A, B, C (GHz): 4.6764, 1.94559, 1.79366
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 825.052
Zero-point vibrational energy (Hartree): 0.169811
Internal energy at 0 K (Hartree): -310.923406
Internal energy at 298.15 K (Hartree): -310.9153
Enthalpy at 298.15 K (Hartree): -310.914355
Free energy at 298.15 K (Hartree): -310.955303
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1741.286646771
Atomization energy at 298.15 K (kcal/mol): -1753.0863260071
Atomization enthalpy at 298.15 K (kcal/mol): -1763.755861534
Atomization free energy at 298.15 K (kcal/mol): -1616.9306782051