Molecule SMILES: CC1C2C3N4C=NC13C24
Rotational constants A, B, C (GHz): 3.89871, 1.69927, 1.4469
Dipole moment mu (Debye): 1.8488
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 921.5005
Zero-point vibrational energy (Hartree): 0.136951
Internal energy at 0 K (Hartree): -380.730756
Internal energy at 298.15 K (Hartree): -380.724234
Enthalpy at 298.15 K (Hartree): -380.72329
Free energy at 298.15 K (Hartree): -380.761273
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1652.511066014
Atomization energy at 298.15 K (kcal/mol): -1663.5282415271
Atomization enthalpy at 298.15 K (kcal/mol): -1673.011157535
Atomization free energy at 298.15 K (kcal/mol): -1535.4166315961