Molecule SMILES: CC12C=CC3C1C1C2N31
Rotational constants A, B, C (GHz): 2.74998, 2.34562, 1.65377
Dipole moment mu (Debye): 1.737
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 862.2789
Zero-point vibrational energy (Hartree): 0.149581
Internal energy at 0 K (Hartree): -364.751828
Internal energy at 298.15 K (Hartree): -364.745339
Enthalpy at 298.15 K (Hartree): -364.744395
Free energy at 298.15 K (Hartree): -364.782094
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1814.338107006
Atomization energy at 298.15 K (kcal/mol): -1826.2651705691
Atomization enthalpy at 298.15 K (kcal/mol): -1836.341082582
Atomization free energy at 298.15 K (kcal/mol): -1690.708793862