Molecule SMILES: C1C=CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.31018, 2.03133, 1.6121
Dipole moment mu (Debye): 1.6224
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 867.7929
Zero-point vibrational energy (Hartree): 0.151363
Internal energy at 0 K (Hartree): -364.749621
Internal energy at 298.15 K (Hartree): -364.743577
Enthalpy at 298.15 K (Hartree): -364.742633
Free energy at 298.15 K (Hartree): -364.779639
Heat capacity at 298.15 K (cal/mol K): 26.193
Atomization energy at 0 K (kcal/mol): -1812.9531946431
Atomization energy at 298.15 K (kcal/mol): -1825.1594997111
Atomization enthalpy at 298.15 K (kcal/mol): -1835.235411724
Atomization free energy at 298.15 K (kcal/mol): -1689.168259267