Molecule SMILES: CC12C3NC(=O)C1OC23
Rotational constants A, B, C (GHz): 3.03137, 1.5412, 1.48713
Dipole moment mu (Debye): 4.5578
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 954.1805
Zero-point vibrational energy (Hartree): 0.12531
Internal energy at 0 K (Hartree): -437.872165
Internal energy at 298.15 K (Hartree): -437.864998
Enthalpy at 298.15 K (Hartree): -437.864054
Free energy at 298.15 K (Hartree): -437.903532
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1616.841571927
Atomization energy at 298.15 K (kcal/mol): -1626.5648238821
Atomization enthalpy at 298.15 K (kcal/mol): -1635.454743885
Atomization free energy at 298.15 K (kcal/mol): -1506.76206062