Molecule SMILES: C1C2NC2C11CC2NC12
Rotational constants A, B, C (GHz): 4.17347, 1.31006, 1.2026
Dipole moment mu (Debye): 2.7817
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1071.7554
Zero-point vibrational energy (Hartree): 0.161285
Internal energy at 0 K (Hartree): -381.968971
Internal energy at 298.15 K (Hartree): -381.961794
Enthalpy at 298.15 K (Hartree): -381.96085
Free energy at 298.15 K (Hartree): -382.000455
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1801.650502535
Atomization energy at 298.15 K (kcal/mol): -1814.0337651411
Atomization enthalpy at 298.15 K (kcal/mol): -1824.702673159
Atomization free energy at 298.15 K (kcal/mol): -1671.791907548