Molecule SMILES: C1C2N1C1C3N4CC23C14
Rotational constants A, B, C (GHz): 4.17264, 1.84433, 1.64147
Dipole moment mu (Debye): 1.7667
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 841.2789
Zero-point vibrational energy (Hartree): 0.138855
Internal energy at 0 K (Hartree): -380.707646
Internal energy at 298.15 K (Hartree): -380.701997
Enthalpy at 298.15 K (Hartree): -380.701053
Free energy at 298.15 K (Hartree): -380.737208
Heat capacity at 298.15 K (cal/mol K): 25.007
Atomization energy at 0 K (kcal/mol): -1638.009333024
Atomization energy at 298.15 K (kcal/mol): -1649.574323894
Atomization enthalpy at 298.15 K (kcal/mol): -1659.057239902
Atomization free energy at 298.15 K (kcal/mol): -1520.315627511