Molecule SMILES: N1C=CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.64333, 1.77467, 1.22738
Dipole moment mu (Debye): 0.3589
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1026.1334
Zero-point vibrational energy (Hartree): 0.149403
Internal energy at 0 K (Hartree): -364.777621
Internal energy at 298.15 K (Hartree): -364.770002
Enthalpy at 298.15 K (Hartree): -364.769058
Free energy at 298.15 K (Hartree): -364.809218
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1830.523446643
Atomization energy at 298.15 K (kcal/mol): -1841.741425036
Atomization enthalpy at 298.15 K (kcal/mol): -1851.817337049
Atomization free energy at 298.15 K (kcal/mol): -1707.729347978