Molecule SMILES: CC1(C)C(O)C1OC=O
Rotational constants A, B, C (GHz): 2.43095, 1.13944, 0.98202
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1289.1327
Zero-point vibrational energy (Hartree): 0.155526
Internal energy at 0 K (Hartree): -460.165926
Internal energy at 298.15 K (Hartree): -460.155711
Enthalpy at 298.15 K (Hartree): -460.154767
Free energy at 298.15 K (Hartree): -460.201179
Heat capacity at 298.15 K (cal/mol K): 36.307
Atomization energy at 0 K (kcal/mol): -1812.7649419431
Atomization energy at 298.15 K (kcal/mol): -1823.241204698
Atomization enthalpy at 298.15 K (kcal/mol): -1833.910112716
Atomization free energy at 298.15 K (kcal/mol): -1685.1195711991