Molecule SMILES: c1c(nno1)N2CC2
Rotational constants A, B, C (GHz): 6.31947, 1.51227, 1.3481
Dipole moment mu (Debye): 2.6627
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 875.0871
Zero-point vibrational energy (Hartree): 0.09594
Internal energy at 0 K (Hartree): -394.718291
Internal energy at 298.15 K (Hartree): -394.711889
Enthalpy at 298.15 K (Hartree): -394.710944
Free energy at 298.15 K (Hartree): -394.749724
Heat capacity at 298.15 K (cal/mol K): 23.305
Atomization energy at 0 K (kcal/mol): -1263.5998130841
Atomization energy at 298.15 K (kcal/mol): -1271.136196174
Atomization enthalpy at 298.15 K (kcal/mol): -1278.247128162
Atomization free energy at 298.15 K (kcal/mol): -1175.699607382