Molecule SMILES: CCC1OC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.9807, 1.50613, 0.93959
Dipole moment mu (Debye): 2.7333
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1240.9323
Zero-point vibrational energy (Hartree): 0.133824
Internal energy at 0 K (Hartree): -459.001246
Internal energy at 298.15 K (Hartree): -458.992195
Enthalpy at 298.15 K (Hartree): -458.991251
Free energy at 298.15 K (Hartree): -459.03587
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1709.7693797371
Atomization energy at 298.15 K (kcal/mol): -1719.19895748
Atomization enthalpy at 298.15 K (kcal/mol): -1728.681873488
Atomization free energy at 298.15 K (kcal/mol): -1595.100267604