Molecule SMILES: OC1C2NC(=O)CC12O
Rotational constants A, B, C (GHz): 2.55399, 1.51487, 1.2497
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1024.242
Zero-point vibrational energy (Hartree): 0.123571
Internal energy at 0 K (Hartree): -475.036166
Internal energy at 298.15 K (Hartree): -475.027757
Enthalpy at 298.15 K (Hartree): -475.026813
Free energy at 298.15 K (Hartree): -475.069147
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1583.077822673
Atomization energy at 298.15 K (kcal/mol): -1592.0210809411
Atomization enthalpy at 298.15 K (kcal/mol): -1600.911000944
Atomization free energy at 298.15 K (kcal/mol): -1473.75508722