Molecule SMILES: CCC1OC1(C)C=O
Rotational constants A, B, C (GHz): 4.69952, 1.1227, 1.04529
Dipole moment mu (Debye): 2.7536
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1183.1969
Zero-point vibrational energy (Hartree): 0.150373
Internal energy at 0 K (Hartree): -384.942406
Internal energy at 298.15 K (Hartree): -384.933131
Enthalpy at 298.15 K (Hartree): -384.932187
Free energy at 298.15 K (Hartree): -384.976868
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1713.0280339741
Atomization energy at 298.15 K (kcal/mol): -1723.205602445
Atomization enthalpy at 298.15 K (kcal/mol): -1733.282141967
Atomization free energy at 298.15 K (kcal/mol): -1594.269445688