Molecule SMILES: CC(C)(C)OC1CC1O
Rotational constants A, B, C (GHz): 2.71367, 1.10533, 0.99808
Dipole moment mu (Debye): 2.1292
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1344.9553
Zero-point vibrational energy (Hartree): 0.20214
Internal energy at 0 K (Hartree): -425.406054
Internal energy at 298.15 K (Hartree): -425.395564
Enthalpy at 298.15 K (Hartree): -425.39462
Free energy at 298.15 K (Hartree): -425.441014
Heat capacity at 298.15 K (cal/mol K): 40.205
Atomization energy at 0 K (kcal/mol): -2099.4380360301
Atomization energy at 298.15 K (kcal/mol): -2113.296572295
Atomization enthalpy at 298.15 K (kcal/mol): -2126.337464333
Atomization free energy at 298.15 K (kcal/mol): -1945.122905277