Molecule SMILES: CCN=c1[nH]c(no1)C
Rotational constants A, B, C (GHz): 5.34088, 0.86581, 0.79923
Dipole moment mu (Debye): 3.8358
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1485.8436
Zero-point vibrational energy (Hartree): 0.146799
Internal energy at 0 K (Hartree): -435.270082
Internal energy at 298.15 K (Hartree): -435.260709
Enthalpy at 298.15 K (Hartree): -435.259765
Free energy at 298.15 K (Hartree): -435.30549
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1705.320340927
Atomization energy at 298.15 K (kcal/mol): -1715.4357860071
Atomization enthalpy at 298.15 K (kcal/mol): -1725.51169802
Atomization free energy at 298.15 K (kcal/mol): -1584.045441551