Molecule SMILES: CC1CN2C=CC=C2N1
Rotational constants A, B, C (GHz): 3.74067, 1.38512, 1.165
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1099.525
Zero-point vibrational energy (Hartree): 0.162786
Internal energy at 0 K (Hartree): -382.106748
Internal energy at 298.15 K (Hartree): -382.099121
Enthalpy at 298.15 K (Hartree): -382.098177
Free energy at 298.15 K (Hartree): -382.13873
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1888.106810028
Atomization energy at 298.15 K (kcal/mol): -1900.2076935841
Atomization enthalpy at 298.15 K (kcal/mol): -1910.876601602
Atomization free energy at 298.15 K (kcal/mol): -1758.560714523