Molecule SMILES: CNC1=CC(=NO)CC1
Rotational constants A, B, C (GHz): 2.7898, 1.07373, 0.78705
Dipole moment mu (Debye): 3.9917
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1435.3414
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -419.19179
Internal energy at 298.15 K (Hartree): -419.182187
Enthalpy at 298.15 K (Hartree): -419.181243
Free energy at 298.15 K (Hartree): -419.226871
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -1804.7955776431
Atomization energy at 298.15 K (kcal/mol): -1815.6558759061
Atomization enthalpy at 298.15 K (kcal/mol): -1826.324783924
Atomization free energy at 298.15 K (kcal/mol): -1676.9381088571