Molecule SMILES: NC12CC34N=CN(C13)C24
Rotational constants A, B, C (GHz): 4.18798, 1.72561, 1.436
Dipole moment mu (Debye): 2.0492
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 888.4212
Zero-point vibrational energy (Hartree): 0.125779
Internal energy at 0 K (Hartree): -396.779445
Internal energy at 298.15 K (Hartree): -396.772977
Enthalpy at 298.15 K (Hartree): -396.772033
Free energy at 298.15 K (Hartree): -396.809745
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1534.459680371
Atomization energy at 298.15 K (kcal/mol): -1544.6215611171
Atomization enthalpy at 298.15 K (kcal/mol): -1553.51148112
Atomization free energy at 298.15 K (kcal/mol): -1423.606450467