Molecule SMILES: CC12C3C1N1CC2=CC31
Rotational constants A, B, C (GHz): 3.04356, 1.98403, 1.89228
Dipole moment mu (Debye): 0.8691
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1064
Electronic spatial extent r2 (Bohr^2): 848.6169
Zero-point vibrational energy (Hartree): 0.147999
Internal energy at 0 K (Hartree): -364.642535
Internal energy at 298.15 K (Hartree): -364.635645
Enthalpy at 298.15 K (Hartree): -364.634701
Free energy at 298.15 K (Hartree): -364.673175
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1745.755765869
Atomization energy at 298.15 K (kcal/mol): -1757.4311983231
Atomization enthalpy at 298.15 K (kcal/mol): -1767.507110336
Atomization free energy at 298.15 K (kcal/mol): -1622.3611410911