Molecule SMILES: CCC1=CC(=NO)CN1
Rotational constants A, B, C (GHz): 3.76687, 0.90885, 0.77501
Dipole moment mu (Debye): 2.8992
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1489.8277
Zero-point vibrational energy (Hartree): 0.159294
Internal energy at 0 K (Hartree): -419.188094
Internal energy at 298.15 K (Hartree): -419.178787
Enthalpy at 298.15 K (Hartree): -419.177843
Free energy at 298.15 K (Hartree): -419.2226
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1802.476304379
Atomization energy at 298.15 K (kcal/mol): -1813.5223453061
Atomization enthalpy at 298.15 K (kcal/mol): -1824.191253324
Atomization free energy at 298.15 K (kcal/mol): -1674.2580179181