Molecule SMILES: CC12NCC1OCC2=O
Rotational constants A, B, C (GHz): 2.24508, 1.92918, 1.36024
Dipole moment mu (Debye): 2.7258
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 996.4495
Zero-point vibrational energy (Hartree): 0.147638
Internal energy at 0 K (Hartree): -439.079315
Internal energy at 298.15 K (Hartree): -439.07108
Enthalpy at 298.15 K (Hartree): -439.070135
Free energy at 298.15 K (Hartree): -439.11214
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1746.4874413631
Atomization energy at 298.15 K (kcal/mol): -1757.317619194
Atomization enthalpy at 298.15 K (kcal/mol): -1767.392903698
Atomization free energy at 298.15 K (kcal/mol): -1623.951876406