Molecule SMILES: CC1OC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.18608, 1.93911, 1.51845
Dipole moment mu (Debye): 3.0366
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 874.9396
Zero-point vibrational energy (Hartree): 0.129125
Internal energy at 0 K (Hartree): -383.750688
Internal energy at 298.15 K (Hartree): -383.743007
Enthalpy at 298.15 K (Hartree): -383.742063
Free energy at 298.15 K (Hartree): -383.782997
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1593.0658834261
Atomization energy at 298.15 K (kcal/mol): -1602.466595755
Atomization enthalpy at 298.15 K (kcal/mol): -1611.357143267
Atomization free energy at 298.15 K (kcal/mol): -1486.327230035