Molecule SMILES: CC12C3C4C1CN=C2N34
Rotational constants A, B, C (GHz): 2.49587, 2.40801, 1.78754
Dipole moment mu (Debye): 3.9769
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 841.0659
Zero-point vibrational energy (Hartree): 0.13626
Internal energy at 0 K (Hartree): -380.730313
Internal energy at 298.15 K (Hartree): -380.723581
Enthalpy at 298.15 K (Hartree): -380.722637
Free energy at 298.15 K (Hartree): -380.760907
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1652.2330795271
Atomization energy at 298.15 K (kcal/mol): -1663.1184781501
Atomization enthalpy at 298.15 K (kcal/mol): -1672.601394158
Atomization free energy at 298.15 K (kcal/mol): -1535.1869633021