Molecule SMILES: OC1CC2OC1C2C=O
Rotational constants A, B, C (GHz): 3.00026, 1.26387, 1.08808
Dipole moment mu (Debye): 3.9699
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1129.1124
Zero-point vibrational energy (Hartree): 0.135823
Internal energy at 0 K (Hartree): -458.939217
Internal energy at 298.15 K (Hartree): -458.931366
Enthalpy at 298.15 K (Hartree): -458.930422
Free energy at 298.15 K (Hartree): -458.97182
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1670.8456239761
Atomization energy at 298.15 K (kcal/mol): -1681.028212519
Atomization enthalpy at 298.15 K (kcal/mol): -1690.511128527
Atomization free energy at 298.15 K (kcal/mol): -1554.908316154