Molecule SMILES: CC1CC(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.27193, 1.43804, 1.17486
Dipole moment mu (Debye): 3.0508
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1165.7827
Zero-point vibrational energy (Hartree): 0.180697
Internal energy at 0 K (Hartree): -424.269563
Internal energy at 298.15 K (Hartree): -424.260143
Enthalpy at 298.15 K (Hartree): -424.259199
Free energy at 298.15 K (Hartree): -424.303296
Heat capacity at 298.15 K (cal/mol K): 36.687
Atomization energy at 0 K (kcal/mol): -2014.1313250251
Atomization energy at 298.15 K (kcal/mol): -2026.8841904321
Atomization enthalpy at 298.15 K (kcal/mol): -2038.7390904601
Atomization free energy at 298.15 K (kcal/mol): -1872.417202501