Molecule SMILES: C1C=CC23NC12CC=C3
Rotational constants A, B, C (GHz): 3.24841, 1.78623, 1.49704
Dipole moment mu (Debye): 1.6021
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 928.2102
Zero-point vibrational energy (Hartree): 0.150672
Internal energy at 0 K (Hartree): -364.798987
Internal energy at 298.15 K (Hartree): -364.792416
Enthalpy at 298.15 K (Hartree): -364.791472
Free energy at 298.15 K (Hartree): -364.829405
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1843.930803937
Atomization energy at 298.15 K (kcal/mol): -1855.8064117621
Atomization enthalpy at 298.15 K (kcal/mol): -1865.882323775
Atomization free energy at 298.15 K (kcal/mol): -1720.3968721611