Molecule SMILES: CC1CN=COC(=O)O1
Rotational constants A, B, C (GHz): 2.31397, 1.74599, 1.06843
Dipole moment mu (Debye): 3.7467
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1092.4259
Zero-point vibrational energy (Hartree): 0.124193
Internal energy at 0 K (Hartree): -475.06451
Internal energy at 298.15 K (Hartree): -475.056407
Enthalpy at 298.15 K (Hartree): -475.055463
Free energy at 298.15 K (Hartree): -475.097651
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1600.863937769
Atomization energy at 298.15 K (kcal/mol): -1609.999213791
Atomization enthalpy at 298.15 K (kcal/mol): -1618.889133794
Atomization free energy at 298.15 K (kcal/mol): -1491.641603756