Molecule SMILES: CC1(O)C=CCOC1=O
Rotational constants A, B, C (GHz): 2.31931, 1.78509, 1.31408
Dipole moment mu (Debye): 3.7447
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1008.7911
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -459.003269
Internal energy at 298.15 K (Hartree): -458.994858
Enthalpy at 298.15 K (Hartree): -458.993914
Free energy at 298.15 K (Hartree): -459.036139
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1711.0388304441
Atomization energy at 298.15 K (kcal/mol): -1720.8700139471
Atomization enthalpy at 298.15 K (kcal/mol): -1730.352929955
Atomization free energy at 298.15 K (kcal/mol): -1595.269067525