Molecule SMILES: ON=C1C2CC3CN2C13
Rotational constants A, B, C (GHz): 4.36722, 1.27191, 1.211
Dipole moment mu (Debye): 1.8378
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1051.3808
Zero-point vibrational energy (Hartree): 0.138047
Internal energy at 0 K (Hartree): -417.898516
Internal energy at 298.15 K (Hartree): -417.891674
Enthalpy at 298.15 K (Hartree): -417.89073
Free energy at 298.15 K (Hartree): -417.929698
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1621.106123091
Atomization energy at 298.15 K (kcal/mol): -1631.9218682151
Atomization enthalpy at 298.15 K (kcal/mol): -1641.404784223
Atomization free energy at 298.15 K (kcal/mol): -1504.172958486