Molecule SMILES: C1C2CC3=C(OC=N3)C12
Rotational constants A, B, C (GHz): 3.90526, 1.60416, 1.24998
Dipole moment mu (Debye): 1.9438
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 970.2091
Zero-point vibrational energy (Hartree): 0.128081
Internal energy at 0 K (Hartree): -400.766168
Internal energy at 298.15 K (Hartree): -400.759934
Enthalpy at 298.15 K (Hartree): -400.75899
Free energy at 298.15 K (Hartree): -400.796672
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1687.0033532171
Atomization energy at 298.15 K (kcal/mol): -1697.3126985781
Atomization enthalpy at 298.15 K (kcal/mol): -1706.202618581
Atomization free energy at 298.15 K (kcal/mol): -1576.6383253151