Molecule SMILES: CC(C)(C1(CC1)C=O)O
Rotational constants A, B, C (GHz): 2.37409, 1.36243, 1.15048
Dipole moment mu (Debye): 3.9334
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1184.7138
Zero-point vibrational energy (Hartree): 0.179017
Internal energy at 0 K (Hartree): -424.228936
Internal energy at 298.15 K (Hartree): -424.218819
Enthalpy at 298.15 K (Hartree): -424.217874
Free energy at 298.15 K (Hartree): -424.263378
Heat capacity at 298.15 K (cal/mol K): 38.41
Atomization energy at 0 K (kcal/mol): -1988.637516882
Atomization energy at 298.15 K (kcal/mol): -2000.953008516
Atomization enthalpy at 298.15 K (kcal/mol): -2012.807281035
Atomization free energy at 298.15 K (kcal/mol): -1847.368298239