Molecule SMILES: C1C=C2CC=CC22NC12
Rotational constants A, B, C (GHz): 3.19216, 1.78072, 1.29771
Dipole moment mu (Debye): 1.5577
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 985.7652
Zero-point vibrational energy (Hartree): 0.150581
Internal energy at 0 K (Hartree): -364.801664
Internal energy at 298.15 K (Hartree): -364.79497
Enthalpy at 298.15 K (Hartree): -364.794026
Free energy at 298.15 K (Hartree): -364.832327
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1845.6106455301
Atomization energy at 298.15 K (kcal/mol): -1857.4090697481
Atomization enthalpy at 298.15 K (kcal/mol): -1867.484981761
Atomization free energy at 298.15 K (kcal/mol): -1722.2304534591