Molecule SMILES: OC1C2C1N1CC(=O)C21
Rotational constants A, B, C (GHz): 3.29364, 1.33699, 1.2045
Dipole moment mu (Debye): 2.4862
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1043.7813
Zero-point vibrational energy (Hartree): 0.123737
Internal energy at 0 K (Hartree): -437.80958
Internal energy at 298.15 K (Hartree): -437.802231
Enthalpy at 298.15 K (Hartree): -437.801286
Free energy at 298.15 K (Hartree): -437.841346
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1577.568921162
Atomization energy at 298.15 K (kcal/mol): -1587.177966479
Atomization enthalpy at 298.15 K (kcal/mol): -1596.067258973
Atomization free energy at 298.15 K (kcal/mol): -1467.739785946