Molecule SMILES: CC12C3N=C4NC(C13)C24
Rotational constants A, B, C (GHz): 3.71425, 1.78813, 1.59084
Dipole moment mu (Debye): 3.9437
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 881.3656
Zero-point vibrational energy (Hartree): 0.136758
Internal energy at 0 K (Hartree): -380.741629
Internal energy at 298.15 K (Hartree): -380.735049
Enthalpy at 298.15 K (Hartree): -380.734105
Free energy at 298.15 K (Hartree): -380.772079
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1659.333971371
Atomization energy at 298.15 K (kcal/mol): -1670.314751362
Atomization enthalpy at 298.15 K (kcal/mol): -1679.79766737
Atomization free energy at 298.15 K (kcal/mol): -1542.19749385