Molecule SMILES: C1C(CNC(=O)N1)O
Rotational constants A, B, C (GHz): 4.82586, 1.48886, 1.18243
Dipole moment mu (Debye): 3.8102
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 965.61
Zero-point vibrational energy (Hartree): 0.133012
Internal energy at 0 K (Hartree): -417.103899
Internal energy at 298.15 K (Hartree): -417.09621
Enthalpy at 298.15 K (Hartree): -417.095266
Free energy at 298.15 K (Hartree): -417.13594
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1517.158002223
Atomization energy at 298.15 K (kcal/mol): -1526.552439462
Atomization enthalpy at 298.15 K (kcal/mol): -1535.442986974
Atomization free energy at 298.15 K (kcal/mol): -1409.634962582