Molecule SMILES: C1CC23CC=CCC12N3
Rotational constants A, B, C (GHz): 2.90916, 1.73834, 1.3674
Dipole moment mu (Debye): 1.5141
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1009.7029
Zero-point vibrational energy (Hartree): 0.174059
Internal energy at 0 K (Hartree): -365.989906
Internal energy at 298.15 K (Hartree): -365.982706
Enthalpy at 298.15 K (Hartree): -365.981762
Free energy at 298.15 K (Hartree): -366.02114
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1963.3915747941
Atomization energy at 298.15 K (kcal/mol): -1976.6495849461
Atomization enthalpy at 298.15 K (kcal/mol): -1987.911488969
Atomization free energy at 298.15 K (kcal/mol): -1826.9987285901