Molecule SMILES: C(=O)c1c(nno1)C#N
Rotational constants A, B, C (GHz): 2.38513, 1.59771, 0.95679
Dipole moment mu (Debye): 0.7936
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.3123
LUMO energy (Hartree): -0.1346
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1073.9351
Zero-point vibrational energy (Hartree): 0.053062
Internal energy at 0 K (Hartree): -467.586733
Internal energy at 298.15 K (Hartree): -467.579509
Enthalpy at 298.15 K (Hartree): -467.578565
Free energy at 298.15 K (Hartree): -467.619136
Heat capacity at 298.15 K (cal/mol K): 24.726
Atomization energy at 0 K (kcal/mol): -1141.207320179
Atomization energy at 298.15 K (kcal/mol): -1145.562232639
Atomization enthalpy at 298.15 K (kcal/mol): -1150.894176612
Atomization free energy at 298.15 K (kcal/mol): -1071.2745796741