Molecule SMILES: CC1=CCC23CCC12N3
Rotational constants A, B, C (GHz): 2.71135, 1.69941, 1.32887
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1047.2241
Zero-point vibrational energy (Hartree): 0.172448
Internal energy at 0 K (Hartree): -365.97283
Internal energy at 298.15 K (Hartree): -365.965036
Enthalpy at 298.15 K (Hartree): -365.964092
Free energy at 298.15 K (Hartree): -366.004584
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1952.67623111
Atomization energy at 298.15 K (kcal/mol): -1965.5615009161
Atomization enthalpy at 298.15 K (kcal/mol): -1976.823404939
Atomization free energy at 298.15 K (kcal/mol): -1816.6096895861