Molecule SMILES: CC1CC(=O)CO1
Rotational constants A, B, C (GHz): 4.75747, 2.23069, 1.86328
Dipole moment mu (Debye): 2.0194
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 715.7164
Zero-point vibrational energy (Hartree): 0.124654
Internal energy at 0 K (Hartree): -345.680616
Internal energy at 298.15 K (Hartree): -345.673856
Enthalpy at 298.15 K (Hartree): -345.672912
Free energy at 298.15 K (Hartree): -345.71148
Heat capacity at 298.15 K (cal/mol K): 24.789
Atomization energy at 0 K (kcal/mol): -1452.943123726
Atomization energy at 298.15 K (kcal/mol): -1462.032591591
Atomization enthalpy at 298.15 K (kcal/mol): -1470.330770607
Atomization free energy at 298.15 K (kcal/mol): -1354.424838235