Molecule SMILES: CC1OC1CC(C)(C)O
Rotational constants A, B, C (GHz): 2.85038, 1.07964, 0.99954
Dipole moment mu (Debye): 2.5714
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1350.7749
Zero-point vibrational energy (Hartree): 0.203146
Internal energy at 0 K (Hartree): -425.422082
Internal energy at 298.15 K (Hartree): -425.411739
Enthalpy at 298.15 K (Hartree): -425.410795
Free energy at 298.15 K (Hartree): -425.457045
Heat capacity at 298.15 K (cal/mol K): 39.478
Atomization energy at 0 K (kcal/mol): -2109.4957502821
Atomization energy at 298.15 K (kcal/mol): -2123.44653037
Atomization enthalpy at 298.15 K (kcal/mol): -2136.487422408
Atomization free energy at 298.15 K (kcal/mol): -1955.1825020561