Molecule SMILES: CC1OC1CC(C)(C)C
Rotational constants A, B, C (GHz): 2.95571, 0.89111, 0.85246
Dipole moment mu (Debye): 1.669
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1564.0087
Zero-point vibrational energy (Hartree): 0.225759
Internal energy at 0 K (Hartree): -389.488583
Internal energy at 298.15 K (Hartree): -389.477493
Enthalpy at 298.15 K (Hartree): -389.476549
Free energy at 298.15 K (Hartree): -389.525031
Heat capacity at 298.15 K (cal/mol K): 41.446
Atomization energy at 0 K (kcal/mol): -2287.5589591401
Atomization energy at 298.15 K (kcal/mol): -2302.818723002
Atomization enthalpy at 298.15 K (kcal/mol): -2317.04560705
Atomization free energy at 298.15 K (kcal/mol): -2121.062623679