Molecule SMILES: C1C2CC1N=CO2
Rotational constants A, B, C (GHz): 4.41983, 3.68248, 2.90187
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 537.4677
Zero-point vibrational energy (Hartree): 0.116975
Internal energy at 0 K (Hartree): -324.568597
Internal energy at 298.15 K (Hartree): -324.563663
Enthalpy at 298.15 K (Hartree): -324.562719
Free energy at 298.15 K (Hartree): -324.596956
Heat capacity at 298.15 K (cal/mol K): 20.087
Atomization energy at 0 K (kcal/mol): -1370.7218744741
Atomization energy at 298.15 K (kcal/mol): -1380.0686210291
Atomization enthalpy at 298.15 K (kcal/mol): -1387.77380404
Atomization free energy at 298.15 K (kcal/mol): -1277.265076577