Molecule SMILES: CC1(CO)OC(=O)C=C1
Rotational constants A, B, C (GHz): 2.80176, 1.30092, 1.13152
Dipole moment mu (Debye): 3.8761
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1124.6351
Zero-point vibrational energy (Hartree): 0.135349
Internal energy at 0 K (Hartree): -459.014109
Internal energy at 298.15 K (Hartree): -459.005687
Enthalpy at 298.15 K (Hartree): -459.004743
Free energy at 298.15 K (Hartree): -459.047062
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1717.8410280041
Atomization energy at 298.15 K (kcal/mol): -1727.665308908
Atomization enthalpy at 298.15 K (kcal/mol): -1737.148224916
Atomization free energy at 298.15 K (kcal/mol): -1602.123348332