Molecule SMILES: OC1C2COC(=O)NC12
Rotational constants A, B, C (GHz): 2.75494, 1.55828, 1.46492
Dipole moment mu (Debye): 4.7325
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 953.9008
Zero-point vibrational energy (Hartree): 0.126327
Internal energy at 0 K (Hartree): -475.040849
Internal energy at 298.15 K (Hartree): -475.033391
Enthalpy at 298.15 K (Hartree): -475.032446
Free energy at 298.15 K (Hartree): -475.0728
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1586.0164473201
Atomization energy at 298.15 K (kcal/mol): -1595.556466647
Atomization enthalpy at 298.15 K (kcal/mol): -1604.4457591411
Atomization free energy at 298.15 K (kcal/mol): -1476.047377597