Molecule SMILES: CC1CC(C)(C)OC1=O
Rotational constants A, B, C (GHz): 2.59825, 1.30034, 1.10129
Dipole moment mu (Debye): 4.2621
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1227.5607
Zero-point vibrational energy (Hartree): 0.181382
Internal energy at 0 K (Hartree): -424.299024
Internal energy at 298.15 K (Hartree): -424.289609
Enthalpy at 298.15 K (Hartree): -424.288664
Free energy at 298.15 K (Hartree): -424.332785
Heat capacity at 298.15 K (cal/mol K): 35.861
Atomization energy at 0 K (kcal/mol): -2032.618367674
Atomization energy at 298.15 K (kcal/mol): -2045.3743706261
Atomization enthalpy at 298.15 K (kcal/mol): -2057.228643145
Atomization free energy at 298.15 K (kcal/mol): -1890.9218154021