Molecule SMILES: CC12C3C1C1=CC3N2C1
Rotational constants A, B, C (GHz): 3.43854, 1.95852, 1.7489
Dipole moment mu (Debye): 0.7006
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.1065
Electronic spatial extent r2 (Bohr^2): 853.1455
Zero-point vibrational energy (Hartree): 0.14808
Internal energy at 0 K (Hartree): -364.645205
Internal energy at 298.15 K (Hartree): -364.638367
Enthalpy at 298.15 K (Hartree): -364.637423
Free energy at 298.15 K (Hartree): -364.675755
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1747.431214899
Atomization energy at 298.15 K (kcal/mol): -1759.1392778211
Atomization enthalpy at 298.15 K (kcal/mol): -1769.215189834
Atomization free energy at 298.15 K (kcal/mol): -1623.9801143111