Molecule SMILES: CC1(CO)CC1OC=O
Rotational constants A, B, C (GHz): 2.89951, 0.90752, 0.84849
Dipole moment mu (Debye): 4.355
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1430.5474
Zero-point vibrational energy (Hartree): 0.156246
Internal energy at 0 K (Hartree): -460.164139
Internal energy at 298.15 K (Hartree): -460.154067
Enthalpy at 298.15 K (Hartree): -460.153123
Free energy at 298.15 K (Hartree): -460.200073
Heat capacity at 298.15 K (cal/mol K): 35.604
Atomization energy at 0 K (kcal/mol): -1811.6435833601
Atomization energy at 298.15 K (kcal/mol): -1822.209579902
Atomization enthalpy at 298.15 K (kcal/mol): -1832.87848792
Atomization free energy at 298.15 K (kcal/mol): -1684.4255462451