Molecule SMILES: CC1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 5.73284, 1.83884, 1.67554
Dipole moment mu (Debye): 1.5551
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 815.9107
Zero-point vibrational energy (Hartree): 0.143802
Internal energy at 0 K (Hartree): -326.643252
Internal energy at 298.15 K (Hartree): -326.637005
Enthalpy at 298.15 K (Hartree): -326.636061
Free energy at 298.15 K (Hartree): -326.673166
Heat capacity at 298.15 K (cal/mol K): 25.713
Atomization energy at 0 K (kcal/mol): -1650.0537407701
Atomization energy at 298.15 K (kcal/mol): -1661.2434812581
Atomization enthalpy at 298.15 K (kcal/mol): -1670.727024775
Atomization free energy at 298.15 K (kcal/mol): -1535.330662863