Molecule SMILES: CC1OC1(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.42044, 1.20734, 1.11529
Dipole moment mu (Debye): 1.6447
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1319.6861
Zero-point vibrational energy (Hartree): 0.225249
Internal energy at 0 K (Hartree): -389.491483
Internal energy at 298.15 K (Hartree): -389.48035
Enthalpy at 298.15 K (Hartree): -389.479406
Free energy at 298.15 K (Hartree): -389.526628
Heat capacity at 298.15 K (cal/mol K): 42.596
Atomization energy at 0 K (kcal/mol): -2289.3787352401
Atomization energy at 298.15 K (kcal/mol): -2304.611516215
Atomization enthalpy at 298.15 K (kcal/mol): -2318.838400263
Atomization free energy at 298.15 K (kcal/mol): -2122.064755552