Molecule SMILES: CCC(O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.66975, 1.03076, 0.8709
Dipole moment mu (Debye): 2.9763
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1392.6571
Zero-point vibrational energy (Hartree): 0.155934
Internal energy at 0 K (Hartree): -460.14462
Internal energy at 298.15 K (Hartree): -460.134742
Enthalpy at 298.15 K (Hartree): -460.133798
Free energy at 298.15 K (Hartree): -460.180452
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -1799.3952351891
Atomization energy at 298.15 K (kcal/mol): -1810.082968477
Atomization enthalpy at 298.15 K (kcal/mol): -1820.751876495
Atomization free energy at 298.15 K (kcal/mol): -1672.113192156