Molecule SMILES: O=C1CC2OC(=O)NC12
Rotational constants A, B, C (GHz): 3.51858, 1.36587, 1.16313
Dipole moment mu (Debye): 3.6483
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1015.53
Zero-point vibrational energy (Hartree): 0.101468
Internal energy at 0 K (Hartree): -473.874185
Internal energy at 298.15 K (Hartree): -473.866925
Enthalpy at 298.15 K (Hartree): -473.865981
Free energy at 298.15 K (Hartree): -473.906947
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1481.7759072581
Atomization energy at 298.15 K (kcal/mol): -1489.663067879
Atomization enthalpy at 298.15 K (kcal/mol): -1497.366995872
Atomization free energy at 298.15 K (kcal/mol): -1385.686709106