Molecule SMILES: C1C2CC3=C(ON=N3)C12
Rotational constants A, B, C (GHz): 3.91618, 1.59139, 1.24243
Dipole moment mu (Debye): 4.5067
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 957.1197
Zero-point vibrational energy (Hartree): 0.114048
Internal energy at 0 K (Hartree): -416.776045
Internal energy at 298.15 K (Hartree): -416.769215
Enthalpy at 298.15 K (Hartree): -416.768271
Free energy at 298.15 K (Hartree): -416.807467
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1544.5970882661
Atomization energy at 298.15 K (kcal/mol): -1553.64325801
Atomization enthalpy at 298.15 K (kcal/mol): -1561.9401820081
Atomization free energy at 298.15 K (kcal/mol): -1441.185487593