Molecule SMILES: COC(=O)C(N)CO
Rotational constants A, B, C (GHz): 3.81584, 1.21782, 1.01961
Dipole moment mu (Debye): 3.098
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1160.6562
Zero-point vibrational energy (Hartree): 0.140714
Internal energy at 0 K (Hartree): -438.151658
Internal energy at 298.15 K (Hartree): -438.142045
Enthalpy at 298.15 K (Hartree): -438.141101
Free energy at 298.15 K (Hartree): -438.186647
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1559.0555231351
Atomization energy at 298.15 K (kcal/mol): -1568.131185802
Atomization enthalpy at 298.15 K (kcal/mol): -1577.614729319
Atomization free energy at 298.15 K (kcal/mol): -1446.748982387