Molecule SMILES: N=COC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.26744, 1.06616, 0.91819
Dipole moment mu (Debye): 3.3941
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1288.0102
Zero-point vibrational energy (Hartree): 0.13673
Internal energy at 0 K (Hartree): -455.17042
Internal energy at 298.15 K (Hartree): -455.162063
Enthalpy at 298.15 K (Hartree): -455.161119
Free energy at 298.15 K (Hartree): -455.204581
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1655.052477464
Atomization energy at 298.15 K (kcal/mol): -1664.9169189441
Atomization enthalpy at 298.15 K (kcal/mol): -1674.399834952
Atomization free energy at 298.15 K (kcal/mol): -1539.7326384981