Molecule SMILES: C1C2CC3=C(N=NO3)C12
Rotational constants A, B, C (GHz): 3.91269, 1.58888, 1.2386
Dipole moment mu (Debye): 4.3741
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 959.1416
Zero-point vibrational energy (Hartree): 0.114245
Internal energy at 0 K (Hartree): -416.774644
Internal energy at 298.15 K (Hartree): -416.768042
Enthalpy at 298.15 K (Hartree): -416.767098
Free energy at 298.15 K (Hartree): -416.805505
Heat capacity at 298.15 K (cal/mol K): 25.983
Atomization energy at 0 K (kcal/mol): -1543.7179481571
Atomization energy at 298.15 K (kcal/mol): -1552.907189953
Atomization enthalpy at 298.15 K (kcal/mol): -1561.204113951
Atomization free energy at 298.15 K (kcal/mol): -1439.9543149351