Molecule SMILES: CC12CC3C4NC4C1N23
Rotational constants A, B, C (GHz): 3.48347, 1.61059, 1.49341
Dipole moment mu (Debye): 1.634
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 963.0681
Zero-point vibrational energy (Hartree): 0.161994
Internal energy at 0 K (Hartree): -382.005053
Internal energy at 298.15 K (Hartree): -381.998114
Enthalpy at 298.15 K (Hartree): -381.99717
Free energy at 298.15 K (Hartree): -382.035952
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1824.292282273
Atomization energy at 298.15 K (kcal/mol): -1836.824892021
Atomization enthalpy at 298.15 K (kcal/mol): -1847.493800039
Atomization free energy at 298.15 K (kcal/mol): -1694.0665945211