Molecule SMILES: OCC1OC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.87554, 1.20222, 0.95987
Dipole moment mu (Debye): 2.1701
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1234.0238
Zero-point vibrational energy (Hartree): 0.133975
Internal energy at 0 K (Hartree): -458.937466
Internal energy at 298.15 K (Hartree): -458.928758
Enthalpy at 298.15 K (Hartree): -458.927813
Free energy at 298.15 K (Hartree): -458.971434
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1669.746855717
Atomization energy at 298.15 K (kcal/mol): -1679.391669047
Atomization enthalpy at 298.15 K (kcal/mol): -1688.873957546
Atomization free energy at 298.15 K (kcal/mol): -1554.66609768