Molecule SMILES: NC(=O)C1NCC1O
Rotational constants A, B, C (GHz): 3.40815, 1.77915, 1.28773
Dipole moment mu (Debye): 2.6611
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 927.7788
Zero-point vibrational energy (Hartree): 0.131915
Internal energy at 0 K (Hartree): -417.057765
Internal energy at 298.15 K (Hartree): -417.050032
Enthalpy at 298.15 K (Hartree): -417.049088
Free energy at 298.15 K (Hartree): -417.090083
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1488.208502017
Atomization energy at 298.15 K (kcal/mol): -1497.57532886
Atomization enthalpy at 298.15 K (kcal/mol): -1506.465876372
Atomization free energy at 298.15 K (kcal/mol): -1380.859282369