Molecule SMILES: CC1N=C2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.99634, 1.67228, 1.57663
Dipole moment mu (Debye): 3.7153
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 893.5126
Zero-point vibrational energy (Hartree): 0.136466
Internal energy at 0 K (Hartree): -380.729096
Internal energy at 298.15 K (Hartree): -380.722552
Enthalpy at 298.15 K (Hartree): -380.721607
Free energy at 298.15 K (Hartree): -380.75964
Heat capacity at 298.15 K (cal/mol K): 27.344
Atomization energy at 0 K (kcal/mol): -1651.4694010741
Atomization energy at 298.15 K (kcal/mol): -1662.4727713891
Atomization enthalpy at 298.15 K (kcal/mol): -1671.955059888
Atomization free energy at 298.15 K (kcal/mol): -1534.391909399