Molecule SMILES: CC(=O)C12OC1C1NC21
Rotational constants A, B, C (GHz): 3.60503, 1.35999, 1.13098
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1074.8041
Zero-point vibrational energy (Hartree): 0.121852
Internal energy at 0 K (Hartree): -437.798873
Internal energy at 298.15 K (Hartree): -437.790851
Enthalpy at 298.15 K (Hartree): -437.789907
Free energy at 298.15 K (Hartree): -437.831797
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1570.8501822991
Atomization energy at 298.15 K (kcal/mol): -1580.036914059
Atomization enthalpy at 298.15 K (kcal/mol): -1588.9268340621
Atomization free energy at 298.15 K (kcal/mol): -1461.747702505