Molecule SMILES: CNC1=CC(=O)COC1
Rotational constants A, B, C (GHz): 2.7373, 1.2421, 0.87834
Dipole moment mu (Debye): 6.0423
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1298.1581
Zero-point vibrational energy (Hartree): 0.148113
Internal energy at 0 K (Hartree): -439.111005
Internal energy at 298.15 K (Hartree): -439.102142
Enthalpy at 298.15 K (Hartree): -439.101198
Free energy at 298.15 K (Hartree): -439.144718
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1766.373201573
Atomization energy at 298.15 K (kcal/mol): -1776.8093037521
Atomization enthalpy at 298.15 K (kcal/mol): -1786.885215765
Atomization free energy at 298.15 K (kcal/mol): -1644.394864608