Molecule SMILES: COCC1OC1CC=O
Rotational constants A, B, C (GHz): 4.81223, 0.61371, 0.58027
Dipole moment mu (Debye): 3.1696
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1897.4301
Zero-point vibrational energy (Hartree): 0.155437
Internal energy at 0 K (Hartree): -460.130836
Internal energy at 298.15 K (Hartree): -460.120594
Enthalpy at 298.15 K (Hartree): -460.11965
Free energy at 298.15 K (Hartree): -460.168215
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1790.7456511331
Atomization energy at 298.15 K (kcal/mol): -1801.204971145
Atomization enthalpy at 298.15 K (kcal/mol): -1811.873879163
Atomization free energy at 298.15 K (kcal/mol): -1664.434364523