Molecule SMILES: CC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 4.9371, 1.8513, 1.45758
Dipole moment mu (Debye): 3.7319
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 849.0541
Zero-point vibrational energy (Hartree): 0.121671
Internal energy at 0 K (Hartree): -358.832304
Internal energy at 298.15 K (Hartree): -358.825685
Enthalpy at 298.15 K (Hartree): -358.824741
Free energy at 298.15 K (Hartree): -358.863407
Heat capacity at 298.15 K (cal/mol K): 24.207
Atomization energy at 0 K (kcal/mol): -1471.47722955
Atomization energy at 298.15 K (kcal/mol): -1480.655176184
Atomization enthalpy at 298.15 K (kcal/mol): -1488.952727691
Atomization free energy at 298.15 K (kcal/mol): -1370.255007778