Molecule SMILES: OC1CC2OCC2C1=O
Rotational constants A, B, C (GHz): 2.87572, 1.53682, 1.15325
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1051.0795
Zero-point vibrational energy (Hartree): 0.136478
Internal energy at 0 K (Hartree): -458.964201
Internal energy at 298.15 K (Hartree): -458.956486
Enthalpy at 298.15 K (Hartree): -458.955542
Free energy at 298.15 K (Hartree): -458.996979
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1686.5233088321
Atomization energy at 298.15 K (kcal/mol): -1696.791238599
Atomization enthalpy at 298.15 K (kcal/mol): -1706.274154607
Atomization free energy at 298.15 K (kcal/mol): -1570.6958150851