Molecule SMILES: C1C2CC3=C(OC=N3)N12
Rotational constants A, B, C (GHz): 3.96092, 1.67691, 1.2874
Dipole moment mu (Debye): 1.7804
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 931.2795
Zero-point vibrational energy (Hartree): 0.116233
Internal energy at 0 K (Hartree): -416.797866
Internal energy at 298.15 K (Hartree): -416.791767
Enthalpy at 298.15 K (Hartree): -416.790823
Free energy at 298.15 K (Hartree): -416.82825
Heat capacity at 298.15 K (cal/mol K): 24.621
Atomization energy at 0 K (kcal/mol): -1558.2899621551
Atomization energy at 298.15 K (kcal/mol): -1567.7948409781
Atomization enthalpy at 298.15 K (kcal/mol): -1576.091764976
Atomization free energy at 298.15 K (kcal/mol): -1454.2270071401