Molecule SMILES: C1CC11N=C2NC3C2C13
Rotational constants A, B, C (GHz): 4.1795, 1.5045, 1.37105
Dipole moment mu (Debye): 3.4148
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 964.7327
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -380.71192
Internal energy at 298.15 K (Hartree): -380.70521
Enthalpy at 298.15 K (Hartree): -380.704266
Free energy at 298.15 K (Hartree): -380.742657
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1640.69130649
Atomization energy at 298.15 K (kcal/mol): -1651.5905103111
Atomization enthalpy at 298.15 K (kcal/mol): -1661.073426319
Atomization free energy at 298.15 K (kcal/mol): -1523.734924052