Molecule SMILES: CCC1(O)C(C)OC1=O
Rotational constants A, B, C (GHz): 2.01829, 1.52519, 1.18471
Dipole moment mu (Debye): 3.3114
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1159.3306
Zero-point vibrational energy (Hartree): 0.15679
Internal energy at 0 K (Hartree): -460.196542
Internal energy at 298.15 K (Hartree): -460.186721
Enthalpy at 298.15 K (Hartree): -460.185776
Free energy at 298.15 K (Hartree): -460.231066
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1831.9767574871
Atomization energy at 298.15 K (kcal/mol): -1842.700258788
Atomization enthalpy at 298.15 K (kcal/mol): -1853.368539297
Atomization free energy at 298.15 K (kcal/mol): -1703.873932682