Molecule SMILES: CNc1c(nno1)CN
Rotational constants A, B, C (GHz): 2.41075, 1.31353, 0.90362
Dipole moment mu (Debye): 4.5725
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1284.3351
Zero-point vibrational energy (Hartree): 0.135602
Internal energy at 0 K (Hartree): -451.294253
Internal energy at 298.15 K (Hartree): -451.284706
Enthalpy at 298.15 K (Hartree): -451.283762
Free energy at 298.15 K (Hartree): -451.329744
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1571.883689622
Atomization energy at 298.15 K (kcal/mol): -1581.000767883
Atomization enthalpy at 298.15 K (kcal/mol): -1590.4836838911
Atomization free energy at 298.15 K (kcal/mol): -1457.03824746