Molecule SMILES: CC1(O)C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.35181, 1.7114, 1.35015
Dipole moment mu (Debye): 0.6585
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1004.2308
Zero-point vibrational energy (Hartree): 0.134112
Internal energy at 0 K (Hartree): -458.937696
Internal energy at 298.15 K (Hartree): -458.929191
Enthalpy at 298.15 K (Hartree): -458.928247
Free energy at 298.15 K (Hartree): -458.970739
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1669.8911827871
Atomization energy at 298.15 K (kcal/mol): -1679.663380444
Atomization enthalpy at 298.15 K (kcal/mol): -1689.1462964521
Atomization free energy at 298.15 K (kcal/mol): -1554.229978925