Molecule SMILES: CCc1c(nno1)NC
Rotational constants A, B, C (GHz): 2.49803, 1.28632, 0.907
Dipole moment mu (Debye): 4.4015
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1312.5425
Zero-point vibrational energy (Hartree): 0.146843
Internal energy at 0 K (Hartree): -435.24523
Internal energy at 298.15 K (Hartree): -435.235839
Enthalpy at 298.15 K (Hartree): -435.234895
Free energy at 298.15 K (Hartree): -435.2808
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1689.725487259
Atomization energy at 298.15 K (kcal/mol): -1699.829637177
Atomization enthalpy at 298.15 K (kcal/mol): -1709.90554919
Atomization free energy at 298.15 K (kcal/mol): -1568.552244341