Molecule SMILES: C1C2C3C4NC4C=C1C23
Rotational constants A, B, C (GHz): 3.31661, 1.84683, 1.52559
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 905.3524
Zero-point vibrational energy (Hartree): 0.150826
Internal energy at 0 K (Hartree): -364.703921
Internal energy at 298.15 K (Hartree): -364.697652
Enthalpy at 298.15 K (Hartree): -364.696707
Free energy at 298.15 K (Hartree): -364.734134
Heat capacity at 298.15 K (cal/mol K): 27.13
Atomization energy at 0 K (kcal/mol): -1784.276033343
Atomization energy at 298.15 K (kcal/mol): -1796.3411488861
Atomization enthalpy at 298.15 K (kcal/mol): -1806.41643339
Atomization free energy at 298.15 K (kcal/mol): -1660.613462222