Molecule SMILES: CC12C3NC(C1=O)C23O
Rotational constants A, B, C (GHz): 2.09596, 1.88744, 1.51193
Dipole moment mu (Debye): 4.8799
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 958.1245
Zero-point vibrational energy (Hartree): 0.123495
Internal energy at 0 K (Hartree): -437.821545
Internal energy at 298.15 K (Hartree): -437.813516
Enthalpy at 298.15 K (Hartree): -437.812571
Free energy at 298.15 K (Hartree): -437.853905
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1585.0770663471
Atomization energy at 298.15 K (kcal/mol): -1594.259405544
Atomization enthalpy at 298.15 K (kcal/mol): -1603.148698038
Atomization free energy at 298.15 K (kcal/mol): -1475.620671477