Molecule SMILES: CC(C=O)(C=O)C1CO1
Rotational constants A, B, C (GHz): 1.91694, 1.52038, 1.20397
Dipole moment mu (Debye): 1.2557
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1117.2624
Zero-point vibrational energy (Hartree): 0.131706
Internal energy at 0 K (Hartree): -458.948911
Internal energy at 298.15 K (Hartree): -458.939244
Enthalpy at 298.15 K (Hartree): -458.9383
Free energy at 298.15 K (Hartree): -458.984405
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1676.9286962221
Atomization energy at 298.15 K (kcal/mol): -1685.971728421
Atomization enthalpy at 298.15 K (kcal/mol): -1695.4546444291
Atomization free energy at 298.15 K (kcal/mol): -1562.805516919