Molecule SMILES: CC12NC1C(=O)C2(C)O
Rotational constants A, B, C (GHz): 2.16794, 1.70321, 1.39231
Dipole moment mu (Debye): 2.7375
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1032.2679
Zero-point vibrational energy (Hartree): 0.144966
Internal energy at 0 K (Hartree): -439.060263
Internal energy at 298.15 K (Hartree): -439.051
Enthalpy at 298.15 K (Hartree): -439.050056
Free energy at 298.15 K (Hartree): -439.093718
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1734.5321398951
Atomization energy at 298.15 K (kcal/mol): -1744.717238474
Atomization enthalpy at 298.15 K (kcal/mol): -1754.793150487
Atomization free energy at 298.15 K (kcal/mol): -1612.391905608