Molecule SMILES: CC1C=CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.22576, 1.70548, 1.18548
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1024.9575
Zero-point vibrational energy (Hartree): 0.139004
Internal energy at 0 K (Hartree): -380.918411
Internal energy at 298.15 K (Hartree): -380.911294
Enthalpy at 298.15 K (Hartree): -380.91035
Free energy at 298.15 K (Hartree): -380.949854
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1770.266267409
Atomization energy at 298.15 K (kcal/mol): -1780.9100750671
Atomization enthalpy at 298.15 K (kcal/mol): -1790.392991075
Atomization free energy at 298.15 K (kcal/mol): -1653.7529063251