Molecule SMILES: COC(C1CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.03831, 1.46727, 1.08305
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1182.0862
Zero-point vibrational energy (Hartree): 0.145787
Internal energy at 0 K (Hartree): -476.216124
Internal energy at 298.15 K (Hartree): -476.206421
Enthalpy at 298.15 K (Hartree): -476.205477
Free energy at 298.15 K (Hartree): -476.251585
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1695.6604673811
Atomization energy at 298.15 K (kcal/mol): -1705.568834491
Atomization enthalpy at 298.15 K (kcal/mol): -1715.644746504
Atomization free energy at 298.15 K (kcal/mol): -1574.522992476