Molecule SMILES: CC12NC1C(=O)CC2O
Rotational constants A, B, C (GHz): 2.55225, 1.52207, 1.15203
Dipole moment mu (Debye): 3.0946
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1091.8622
Zero-point vibrational energy (Hartree): 0.147634
Internal energy at 0 K (Hartree): -439.093194
Internal energy at 298.15 K (Hartree): -439.084824
Enthalpy at 298.15 K (Hartree): -439.08388
Free energy at 298.15 K (Hartree): -439.126039
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1755.196638774
Atomization energy at 298.15 K (kcal/mol): -1765.9421028901
Atomization enthalpy at 298.15 K (kcal/mol): -1776.018014903
Atomization free energy at 298.15 K (kcal/mol): -1632.673623997