Molecule SMILES: CC(=O)C1COC1C=O
Rotational constants A, B, C (GHz): 2.18397, 1.53193, 1.05392
Dipole moment mu (Debye): 4.7944
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1157.9207
Zero-point vibrational energy (Hartree): 0.132863
Internal energy at 0 K (Hartree): -458.962503
Internal energy at 298.15 K (Hartree): -458.953267
Enthalpy at 298.15 K (Hartree): -458.952322
Free energy at 298.15 K (Hartree): -458.997866
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1685.4577985501
Atomization energy at 298.15 K (kcal/mol): -1694.771287128
Atomization enthalpy at 298.15 K (kcal/mol): -1704.253575627
Atomization free energy at 298.15 K (kcal/mol): -1571.252415568