Molecule SMILES: CC1OC2C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.68264, 1.42956, 1.12814
Dipole moment mu (Debye): 2.3581
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1105.1586
Zero-point vibrational energy (Hartree): 0.134114
Internal energy at 0 K (Hartree): -458.931184
Internal energy at 298.15 K (Hartree): -458.92256
Enthalpy at 298.15 K (Hartree): -458.921616
Free energy at 298.15 K (Hartree): -458.965232
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1665.8048441791
Atomization energy at 298.15 K (kcal/mol): -1675.502368265
Atomization enthalpy at 298.15 K (kcal/mol): -1684.985284273
Atomization free energy at 298.15 K (kcal/mol): -1550.7742868621