Molecule SMILES: C1C=CC23C=CCN2C13
Rotational constants A, B, C (GHz): 4.01065, 1.53929, 1.28706
Dipole moment mu (Debye): 1.275
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1000.8555
Zero-point vibrational energy (Hartree): 0.150028
Internal energy at 0 K (Hartree): -364.800245
Internal energy at 298.15 K (Hartree): -364.793611
Enthalpy at 298.15 K (Hartree): -364.792667
Free energy at 298.15 K (Hartree): -364.830798
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1844.7202102591
Atomization energy at 298.15 K (kcal/mol): -1856.5562850171
Atomization enthalpy at 298.15 K (kcal/mol): -1866.63219703
Atomization free energy at 298.15 K (kcal/mol): -1721.2709921981