Molecule SMILES: CC1C(OC1(C)C)(C)C
Rotational constants A, B, C (GHz): 2.08445, 1.42351, 1.22218
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1253.1247
Zero-point vibrational energy (Hartree): 0.225293
Internal energy at 0 K (Hartree): -389.505744
Internal energy at 298.15 K (Hartree): -389.494775
Enthalpy at 298.15 K (Hartree): -389.493831
Free energy at 298.15 K (Hartree): -389.54056
Heat capacity at 298.15 K (cal/mol K): 42.133
Atomization energy at 0 K (kcal/mol): -2298.327641089
Atomization energy at 298.15 K (kcal/mol): -2313.6633335401
Atomization enthalpy at 298.15 K (kcal/mol): -2327.890217588
Atomization free energy at 298.15 K (kcal/mol): -2130.8072109401