Molecule SMILES: CC1(O)C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.02439, 1.15639, 1.08779
Dipole moment mu (Debye): 2.6207
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1193.0827
Zero-point vibrational energy (Hartree): 0.157289
Internal energy at 0 K (Hartree): -460.117382
Internal energy at 298.15 K (Hartree): -460.108272
Enthalpy at 298.15 K (Hartree): -460.107328
Free energy at 298.15 K (Hartree): -460.15047
Heat capacity at 298.15 K (cal/mol K): 35.501
Atomization energy at 0 K (kcal/mol): -1782.3031450471
Atomization energy at 298.15 K (kcal/mol): -1793.4728052471
Atomization enthalpy at 298.15 K (kcal/mol): -1804.141713265
Atomization free energy at 298.15 K (kcal/mol): -1653.299217318