Molecule SMILES: CC12OC3C1NC2C3=O
Rotational constants A, B, C (GHz): 3.04735, 1.70084, 1.51703
Dipole moment mu (Debye): 4.1622
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 916.2181
Zero-point vibrational energy (Hartree): 0.124742
Internal energy at 0 K (Hartree): -437.831665
Internal energy at 298.15 K (Hartree): -437.824675
Enthalpy at 298.15 K (Hartree): -437.82373
Free energy at 298.15 K (Hartree): -437.862796
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1591.427457427
Atomization energy at 298.15 K (kcal/mol): -1601.2617784751
Atomization enthalpy at 298.15 K (kcal/mol): -1610.151070969
Atomization free energy at 298.15 K (kcal/mol): -1481.1998539961