Molecule SMILES: CCCc1c(nno1)C
Rotational constants A, B, C (GHz): 3.08192, 0.99561, 0.79646
Dipole moment mu (Debye): 4.2126
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1471.0137
Zero-point vibrational energy (Hartree): 0.157764
Internal energy at 0 K (Hartree): -419.209235
Internal energy at 298.15 K (Hartree): -419.199694
Enthalpy at 298.15 K (Hartree): -419.19875
Free energy at 298.15 K (Hartree): -419.244974
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1815.742472148
Atomization energy at 298.15 K (kcal/mol): -1826.6416759691
Atomization enthalpy at 298.15 K (kcal/mol): -1837.3105839871
Atomization free energy at 298.15 K (kcal/mol): -1688.2979042841