Molecule SMILES: CC1(O)CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.44523, 1.55291, 1.19808
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1068.7485
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -476.267467
Internal energy at 298.15 K (Hartree): -476.258532
Enthalpy at 298.15 K (Hartree): -476.257588
Free energy at 298.15 K (Hartree): -476.300545
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1727.8786619681
Atomization energy at 298.15 K (kcal/mol): -1738.2689559901
Atomization enthalpy at 298.15 K (kcal/mol): -1748.3448680031
Atomization free energy at 298.15 K (kcal/mol): -1605.245833116