Molecule SMILES: c1c(c2c(o1)C=CC2)N
Rotational constants A, B, C (GHz): 3.24895, 1.60371, 1.08245
Dipole moment mu (Debye): 1.9526
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1060.6692
Zero-point vibrational energy (Hartree): 0.126659
Internal energy at 0 K (Hartree): -400.773418
Internal energy at 298.15 K (Hartree): -400.766196
Enthalpy at 298.15 K (Hartree): -400.765252
Free energy at 298.15 K (Hartree): -400.804746
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1691.552793467
Atomization energy at 298.15 K (kcal/mol): -1701.242159936
Atomization enthalpy at 298.15 K (kcal/mol): -1710.132079939
Atomization free energy at 298.15 K (kcal/mol): -1581.704832981