Molecule SMILES: CC1C=CC2NC2C=C1
Rotational constants A, B, C (GHz): 2.39617, 1.66962, 1.36077
Dipole moment mu (Debye): 1.3136
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1058.3942
Zero-point vibrational energy (Hartree): 0.173423
Internal energy at 0 K (Hartree): -365.989647
Internal energy at 298.15 K (Hartree): -365.981628
Enthalpy at 298.15 K (Hartree): -365.980684
Free energy at 298.15 K (Hartree): -366.021985
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1963.229049963
Atomization energy at 298.15 K (kcal/mol): -1975.9731302441
Atomization enthalpy at 298.15 K (kcal/mol): -1987.235034267
Atomization free energy at 298.15 K (kcal/mol): -1827.528973695