Molecule SMILES: CC12C(O)C1OC2C=O
Rotational constants A, B, C (GHz): 2.33162, 1.5709, 1.36226
Dipole moment mu (Debye): 4.1322
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1030.5191
Zero-point vibrational energy (Hartree): 0.133343
Internal energy at 0 K (Hartree): -458.917959
Internal energy at 298.15 K (Hartree): -458.909291
Enthalpy at 298.15 K (Hartree): -458.908347
Free energy at 298.15 K (Hartree): -458.951237
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1657.5060376541
Atomization energy at 298.15 K (kcal/mol): -1667.175951344
Atomization enthalpy at 298.15 K (kcal/mol): -1676.658867352
Atomization free energy at 298.15 K (kcal/mol): -1541.9922984071