Molecule SMILES: CC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 4.89414, 1.77734, 1.40936
Dipole moment mu (Debye): 4.1007
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 882.708
Zero-point vibrational energy (Hartree): 0.133301
Internal energy at 0 K (Hartree): -342.789618
Internal energy at 298.15 K (Hartree): -342.782898
Enthalpy at 298.15 K (Hartree): -342.781954
Free energy at 298.15 K (Hartree): -342.820609
Heat capacity at 298.15 K (cal/mol K): 25.311
Atomization energy at 0 K (kcal/mol): -1593.29555172
Atomization energy at 298.15 K (kcal/mol): -1603.299300198
Atomization enthalpy at 298.15 K (kcal/mol): -1612.18984771
Atomization free energy at 298.15 K (kcal/mol): -1485.625674973