Molecule SMILES: CC1COC(C)(C)C1
Rotational constants A, B, C (GHz): 3.53823, 1.43203, 1.36702
Dipole moment mu (Debye): 1.4546
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1071.5398
Zero-point vibrational energy (Hartree): 0.199478
Internal energy at 0 K (Hartree): -350.23103
Internal energy at 298.15 K (Hartree): -350.222005
Enthalpy at 298.15 K (Hartree): -350.22106
Free energy at 298.15 K (Hartree): -350.264403
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -2030.132804525
Atomization energy at 298.15 K (kcal/mol): -2044.0220887311
Atomization enthalpy at 298.15 K (kcal/mol): -2056.469984764
Atomization free energy at 298.15 K (kcal/mol): -1884.204959066