Molecule SMILES: CC1CN2C=C(N)C=C12
Rotational constants A, B, C (GHz): 4.14645, 1.13309, 0.95372
Dipole moment mu (Debye): 1.9063
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1266.0613
Zero-point vibrational energy (Hartree): 0.161022
Internal energy at 0 K (Hartree): -382.069589
Internal energy at 298.15 K (Hartree): -382.06108
Enthalpy at 298.15 K (Hartree): -382.060136
Free energy at 298.15 K (Hartree): -382.102619
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1864.789203097
Atomization energy at 298.15 K (kcal/mol): -1876.3366237151
Atomization enthalpy at 298.15 K (kcal/mol): -1887.005531733
Atomization free energy at 298.15 K (kcal/mol): -1735.900737024