Molecule SMILES: CC1=Cc2c[nH]nc2C1
Rotational constants A, B, C (GHz): 5.00493, 1.2097, 0.98606
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1174.0322
Zero-point vibrational energy (Hartree): 0.138753
Internal energy at 0 K (Hartree): -380.907464
Internal energy at 298.15 K (Hartree): -380.900083
Enthalpy at 298.15 K (Hartree): -380.899139
Free energy at 298.15 K (Hartree): -380.939012
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1763.396926386
Atomization energy at 298.15 K (kcal/mol): -1773.8750716681
Atomization enthalpy at 298.15 K (kcal/mol): -1783.357987676
Atomization free energy at 298.15 K (kcal/mol): -1646.9494537471