Molecule SMILES: C1C(CO1)(CO)C(=O)N
Rotational constants A, B, C (GHz): 1.99753, 1.69452, 1.10127
Dipole moment mu (Debye): 5.013
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1120.0306
Zero-point vibrational energy (Hartree): 0.147424
Internal energy at 0 K (Hartree): -476.224659
Internal energy at 298.15 K (Hartree): -476.21547
Enthalpy at 298.15 K (Hartree): -476.214525
Free energy at 298.15 K (Hartree): -476.259196
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1701.016256696
Atomization energy at 298.15 K (kcal/mol): -1711.247163432
Atomization enthalpy at 298.15 K (kcal/mol): -1721.322447936
Atomization free energy at 298.15 K (kcal/mol): -1579.298963475