Molecule SMILES: NC1=CC(=NO1)C1CO1
Rotational constants A, B, C (GHz): 4.701, 1.00882, 0.87982
Dipole moment mu (Debye): 3.7966
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1268.4744
Zero-point vibrational energy (Hartree): 0.113022
Internal energy at 0 K (Hartree): -453.914985
Internal energy at 298.15 K (Hartree): -453.907162
Enthalpy at 298.15 K (Hartree): -453.906218
Free energy at 298.15 K (Hartree): -453.947753
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1495.107335963
Atomization energy at 298.15 K (kcal/mol): -1503.529761761
Atomization enthalpy at 298.15 K (kcal/mol): -1511.826685759
Atomization free energy at 298.15 K (kcal/mol): -1392.284338732