Molecule SMILES: O=C1OC2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.48602, 1.35806, 1.16235
Dipole moment mu (Debye): 3.7896
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1018.1103
Zero-point vibrational energy (Hartree): 0.102808
Internal energy at 0 K (Hartree): -473.890047
Internal energy at 298.15 K (Hartree): -473.883106
Enthalpy at 298.15 K (Hartree): -473.882162
Free energy at 298.15 K (Hartree): -473.921962
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1491.7294550161
Atomization energy at 298.15 K (kcal/mol): -1499.816791008
Atomization enthalpy at 298.15 K (kcal/mol): -1507.520719001
Atomization free energy at 298.15 K (kcal/mol): -1395.1087567411