Molecule SMILES: C1C(CNC(=O)N1)CO
Rotational constants A, B, C (GHz): 4.16233, 0.95318, 0.80666
Dipole moment mu (Debye): 5.3178
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1382.8703
Zero-point vibrational energy (Hartree): 0.161589
Internal energy at 0 K (Hartree): -456.389948
Internal energy at 298.15 K (Hartree): -456.380893
Enthalpy at 298.15 K (Hartree): -456.379948
Free energy at 298.15 K (Hartree): -456.424043
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1792.4656533021
Atomization energy at 298.15 K (kcal/mol): -1803.669198988
Atomization enthalpy at 298.15 K (kcal/mol): -1814.337479497
Atomization free energy at 298.15 K (kcal/mol): -1663.73343697