Molecule SMILES: CC12C3C1N1C3C=CC21
Rotational constants A, B, C (GHz): 3.11713, 1.9562, 1.64968
Dipole moment mu (Debye): 1.9457
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 886.2637
Zero-point vibrational energy (Hartree): 0.149799
Internal energy at 0 K (Hartree): -364.746028
Internal energy at 298.15 K (Hartree): -364.739463
Enthalpy at 298.15 K (Hartree): -364.738519
Free energy at 298.15 K (Hartree): -364.776504
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1810.698554806
Atomization energy at 298.15 K (kcal/mol): -1822.5779276851
Atomization enthalpy at 298.15 K (kcal/mol): -1832.653839698
Atomization free energy at 298.15 K (kcal/mol): -1687.201018552