Molecule SMILES: CC(C)C1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 2.53551, 1.29405, 1.08331
Dipole moment mu (Debye): 4.227
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1226.5083
Zero-point vibrational energy (Hartree): 0.180484
Internal energy at 0 K (Hartree): -424.272314
Internal energy at 298.15 K (Hartree): -424.262623
Enthalpy at 298.15 K (Hartree): -424.261679
Free energy at 298.15 K (Hartree): -424.306857
Heat capacity at 298.15 K (cal/mol K): 36.544
Atomization energy at 0 K (kcal/mol): -2015.8576022841
Atomization energy at 298.15 K (kcal/mol): -2028.4404127521
Atomization enthalpy at 298.15 K (kcal/mol): -2040.2953127801
Atomization free energy at 298.15 K (kcal/mol): -1874.6517620501