Molecule SMILES: CC1OC(C)C1(O)C=O
Rotational constants A, B, C (GHz): 2.13191, 1.44679, 1.17857
Dipole moment mu (Debye): 0.7188
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1154.7812
Zero-point vibrational energy (Hartree): 0.156023
Internal energy at 0 K (Hartree): -460.164915
Internal energy at 298.15 K (Hartree): -460.155259
Enthalpy at 298.15 K (Hartree): -460.154315
Free energy at 298.15 K (Hartree): -460.199779
Heat capacity at 298.15 K (cal/mol K): 35.159
Atomization energy at 0 K (kcal/mol): -1812.1305303441
Atomization energy at 298.15 K (kcal/mol): -1822.95757063
Atomization enthalpy at 298.15 K (kcal/mol): -1833.626478648
Atomization free energy at 298.15 K (kcal/mol): -1684.241058599