Molecule SMILES: ON=C1CC2C3CN2C13
Rotational constants A, B, C (GHz): 4.99005, 1.1814, 1.07957
Dipole moment mu (Debye): 1.7569
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1114.4681
Zero-point vibrational energy (Hartree): 0.137707
Internal energy at 0 K (Hartree): -417.900047
Internal energy at 298.15 K (Hartree): -417.893119
Enthalpy at 298.15 K (Hartree): -417.892175
Free energy at 298.15 K (Hartree): -417.931308
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1622.06683937
Atomization energy at 298.15 K (kcal/mol): -1632.8286187201
Atomization enthalpy at 298.15 K (kcal/mol): -1642.311534728
Atomization free energy at 298.15 K (kcal/mol): -1505.183247976