Molecule SMILES: C1C2CC11C=CC3C1N23
Rotational constants A, B, C (GHz): 2.71212, 1.99589, 1.44907
Dipole moment mu (Debye): 1.145
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 935.8008
Zero-point vibrational energy (Hartree): 0.149924
Internal energy at 0 K (Hartree): -364.765604
Internal energy at 298.15 K (Hartree): -364.75877
Enthalpy at 298.15 K (Hartree): -364.757825
Free energy at 298.15 K (Hartree): -364.796279
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1822.9826709901
Atomization energy at 298.15 K (kcal/mol): -1834.6932439481
Atomization enthalpy at 298.15 K (kcal/mol): -1844.768528452
Atomization free energy at 298.15 K (kcal/mol): -1699.6100090271