Molecule SMILES: CC(OC=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.74207, 1.04913, 0.91802
Dipole moment mu (Debye): 4.203
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1341.5793
Zero-point vibrational energy (Hartree): 0.155608
Internal energy at 0 K (Hartree): -460.168969
Internal energy at 298.15 K (Hartree): -460.15899
Enthalpy at 298.15 K (Hartree): -460.158046
Free energy at 298.15 K (Hartree): -460.205084
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1814.6744518301
Atomization energy at 298.15 K (kcal/mol): -1825.298806709
Atomization enthalpy at 298.15 K (kcal/mol): -1835.967714727
Atomization free energy at 298.15 K (kcal/mol): -1687.569993844