Molecule SMILES: CCC1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.8207, 1.40205, 1.25969
Dipole moment mu (Debye): 1.4897
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1074.4159
Zero-point vibrational energy (Hartree): 0.172676
Internal energy at 0 K (Hartree): -365.959372
Internal energy at 298.15 K (Hartree): -365.952061
Enthalpy at 298.15 K (Hartree): -365.951117
Free energy at 298.15 K (Hartree): -365.991124
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1944.231214988
Atomization energy at 298.15 K (kcal/mol): -1957.4195716411
Atomization enthalpy at 298.15 K (kcal/mol): -1968.681475664
Atomization free energy at 298.15 K (kcal/mol): -1808.1634184461