Molecule SMILES: CC1OC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.57695, 2.07701, 1.5723
Dipole moment mu (Debye): 3.4833
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 880.9209
Zero-point vibrational energy (Hartree): 0.128149
Internal energy at 0 K (Hartree): -420.908299
Internal energy at 298.15 K (Hartree): -420.899792
Enthalpy at 298.15 K (Hartree): -420.898848
Free energy at 298.15 K (Hartree): -420.940955
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1555.2923516621
Atomization energy at 298.15 K (kcal/mol): -1564.174114048
Atomization enthalpy at 298.15 K (kcal/mol): -1573.06466156
Atomization free energy at 298.15 K (kcal/mol): -1448.515420222