Molecule SMILES: CCC12CC1OC(N)=N2
Rotational constants A, B, C (GHz): 3.27668, 1.23953, 1.01706
Dipole moment mu (Debye): 1.4592
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1220.8363
Zero-point vibrational energy (Hartree): 0.159972
Internal energy at 0 K (Hartree): -419.221866
Internal energy at 298.15 K (Hartree): -419.213322
Enthalpy at 298.15 K (Hartree): -419.212377
Free energy at 298.15 K (Hartree): -419.254853
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1823.668538327
Atomization energy at 298.15 K (kcal/mol): -1835.1933686211
Atomization enthalpy at 298.15 K (kcal/mol): -1845.86164913
Atomization free energy at 298.15 K (kcal/mol): -1694.4970656951