Molecule SMILES: C1OC2CC1N=CO2
Rotational constants A, B, C (GHz): 3.29775, 2.78466, 2.23686
Dipole moment mu (Debye): 1.7789
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 674.3181
Zero-point vibrational energy (Hartree): 0.122918
Internal energy at 0 K (Hartree): -399.818815
Internal energy at 298.15 K (Hartree): -399.81324
Enthalpy at 298.15 K (Hartree): -399.812296
Free energy at 298.15 K (Hartree): -399.84831
Heat capacity at 298.15 K (cal/mol K): 22.476
Atomization energy at 0 K (kcal/mol): -1487.212017725
Atomization energy at 298.15 K (kcal/mol): -1497.045083755
Atomization enthalpy at 298.15 K (kcal/mol): -1505.342635262
Atomization free energy at 298.15 K (kcal/mol): -1385.084927975