Molecule SMILES: OCC(O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.27476, 1.26133, 1.04648
Dipole moment mu (Debye): 3.8206
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1227.1981
Zero-point vibrational energy (Hartree): 0.157874
Internal energy at 0 K (Hartree): -460.15645
Internal energy at 298.15 K (Hartree): -460.147145
Enthalpy at 298.15 K (Hartree): -460.146201
Free energy at 298.15 K (Hartree): -460.190537
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1806.8186666591
Atomization energy at 298.15 K (kcal/mol): -1817.865962604
Atomization enthalpy at 298.15 K (kcal/mol): -1828.534870622
Atomization free energy at 298.15 K (kcal/mol): -1678.441620421