Molecule SMILES: O=CCC1CO1
Rotational constants A, B, C (GHz): 13.22277, 1.83311, 1.72507
Dipole moment mu (Debye): 2.8138
Isotropic polarizability alpha (Bohr^3): 47.21
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 676.0308
Zero-point vibrational energy (Hartree): 0.094736
Internal energy at 0 K (Hartree): -306.349032
Internal energy at 298.15 K (Hartree): -306.342772
Enthalpy at 298.15 K (Hartree): -306.341828
Free energy at 298.15 K (Hartree): -306.379643
Heat capacity at 298.15 K (cal/mol K): 20.727
Atomization energy at 0 K (kcal/mol): -1149.0618503321
Atomization energy at 298.15 K (kcal/mol): -1155.798786956
Atomization enthalpy at 298.15 K (kcal/mol): -1162.318605466
Atomization free energy at 298.15 K (kcal/mol): -1072.882885241