Molecule SMILES: CC12CC1N1N=CC=C21
Rotational constants A, B, C (GHz): 3.89372, 1.49585, 1.25928
Dipole moment mu (Debye): 3.1255
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1015.8316
Zero-point vibrational energy (Hartree): 0.138017
Internal energy at 0 K (Hartree): -380.827025
Internal energy at 298.15 K (Hartree): -380.819925
Enthalpy at 298.15 K (Hartree): -380.818981
Free energy at 298.15 K (Hartree): -380.858319
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1712.920729935
Atomization energy at 298.15 K (kcal/mol): -1723.5752052461
Atomization enthalpy at 298.15 K (kcal/mol): -1733.058121254
Atomization free energy at 298.15 K (kcal/mol): -1596.3138700101