Molecule SMILES: OC1(CC=O)CC2OC12
Rotational constants A, B, C (GHz): 3.66683, 1.10452, 1.00614
Dipole moment mu (Debye): 2.0678
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1182.5545
Zero-point vibrational energy (Hartree): 0.133518
Internal energy at 0 K (Hartree): -458.926686
Internal energy at 298.15 K (Hartree): -458.918175
Enthalpy at 298.15 K (Hartree): -458.917231
Free energy at 298.15 K (Hartree): -458.960951
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1662.9823086971
Atomization energy at 298.15 K (kcal/mol): -1672.7507413
Atomization enthalpy at 298.15 K (kcal/mol): -1682.233657308
Atomization free energy at 298.15 K (kcal/mol): -1548.0879208331