Molecule SMILES: CC(=O)N1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.46907, 1.1963, 1.08943
Dipole moment mu (Debye): 2.5909
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1105.2228
Zero-point vibrational energy (Hartree): 0.12224
Internal energy at 0 K (Hartree): -437.792339
Internal energy at 298.15 K (Hartree): -437.784587
Enthalpy at 298.15 K (Hartree): -437.783643
Free energy at 298.15 K (Hartree): -437.825442
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1566.7500384931
Atomization energy at 298.15 K (kcal/mol): -1576.106197683
Atomization enthalpy at 298.15 K (kcal/mol): -1584.996117686
Atomization free energy at 298.15 K (kcal/mol): -1457.75988281