Molecule SMILES: C1CC2OC1CN=CO2
Rotational constants A, B, C (GHz): 2.41572, 2.08048, 1.55822
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 916.2754
Zero-point vibrational energy (Hartree): 0.151384
Internal energy at 0 K (Hartree): -439.107792
Internal energy at 298.15 K (Hartree): -439.100786
Enthalpy at 298.15 K (Hartree): -439.099841
Free energy at 298.15 K (Hartree): -439.139583
Heat capacity at 298.15 K (cal/mol K): 27.507
Atomization energy at 0 K (kcal/mol): -1764.3570151561
Atomization energy at 298.15 K (kcal/mol): -1775.9584015481
Atomization enthalpy at 298.15 K (kcal/mol): -1786.033686052
Atomization free energy at 298.15 K (kcal/mol): -1641.1726058931