Molecule SMILES: ON=C1CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.8937, 1.32277, 1.18447
Dipole moment mu (Debye): 1.907
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1052.4391
Zero-point vibrational energy (Hartree): 0.137806
Internal energy at 0 K (Hartree): -417.927626
Internal energy at 298.15 K (Hartree): -417.920637
Enthalpy at 298.15 K (Hartree): -417.919693
Free energy at 298.15 K (Hartree): -417.958939
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1639.372910081
Atomization energy at 298.15 K (kcal/mol): -1650.0964113821
Atomization enthalpy at 298.15 K (kcal/mol): -1659.57932739
Atomization free energy at 298.15 K (kcal/mol): -1522.521949155