Molecule SMILES: OCC(=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.05269, 1.07152, 0.932
Dipole moment mu (Debye): 2.7421
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1303.8324
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -460.165395
Internal energy at 298.15 K (Hartree): -460.156307
Enthalpy at 298.15 K (Hartree): -460.155363
Free energy at 298.15 K (Hartree): -460.199939
Heat capacity at 298.15 K (cal/mol K): 33.704
Atomization energy at 0 K (kcal/mol): -1812.4317346641
Atomization energy at 298.15 K (kcal/mol): -1823.6152000621
Atomization enthalpy at 298.15 K (kcal/mol): -1834.28410808
Atomization free energy at 298.15 K (kcal/mol): -1684.341460039