Molecule SMILES: OC12CC3N(CC13O)C2
Rotational constants A, B, C (GHz): 2.33947, 2.07091, 1.67821
Dipole moment mu (Debye): 2.5015
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 894.6364
Zero-point vibrational energy (Hartree): 0.14874
Internal energy at 0 K (Hartree): -439.020646
Internal energy at 298.15 K (Hartree): -439.013212
Enthalpy at 298.15 K (Hartree): -439.012268
Free energy at 298.15 K (Hartree): -439.052003
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1709.672115842
Atomization energy at 298.15 K (kcal/mol): -1721.0049283821
Atomization enthalpy at 298.15 K (kcal/mol): -1731.080840395
Atomization free energy at 298.15 K (kcal/mol): -1586.2153676731