Molecule SMILES: CC12C3C4N3C1C24C
Rotational constants A, B, C (GHz): 2.94834, 2.67863, 1.81855
Dipole moment mu (Debye): 2.2298
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 793.7099
Zero-point vibrational energy (Hartree): 0.141222
Internal energy at 0 K (Hartree): -326.611821
Internal energy at 298.15 K (Hartree): -326.604666
Enthalpy at 298.15 K (Hartree): -326.603721
Free energy at 298.15 K (Hartree): -326.642674
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1630.3305053911
Atomization energy at 298.15 K (kcal/mol): -1640.9504677071
Atomization enthalpy at 298.15 K (kcal/mol): -1650.433383715
Atomization free energy at 298.15 K (kcal/mol): -1516.1966584351