Molecule SMILES: OCC12CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.32231, 1.51333, 1.0896
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1119.6483
Zero-point vibrational energy (Hartree): 0.134055
Internal energy at 0 K (Hartree): -458.941101
Internal energy at 298.15 K (Hartree): -458.932112
Enthalpy at 298.15 K (Hartree): -458.931167
Free energy at 298.15 K (Hartree): -458.975404
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1672.0278509321
Atomization energy at 298.15 K (kcal/mol): -1681.4963342331
Atomization enthalpy at 298.15 K (kcal/mol): -1690.9786227321
Atomization free energy at 298.15 K (kcal/mol): -1557.1573084101