Molecule SMILES: C1C(CN1C=O)OC=O
Rotational constants A, B, C (GHz): 7.07304, 0.66586, 0.637
Dipole moment mu (Debye): 3.5755
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1654.9715
Zero-point vibrational energy (Hartree): 0.122868
Internal energy at 0 K (Hartree): -475.044318
Internal energy at 298.15 K (Hartree): -475.03532
Enthalpy at 298.15 K (Hartree): -475.034376
Free energy at 298.15 K (Hartree): -475.080969
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1588.193276041
Atomization energy at 298.15 K (kcal/mol): -1596.7669315081
Atomization enthalpy at 298.15 K (kcal/mol): -1605.656851511
Atomization free energy at 298.15 K (kcal/mol): -1481.1734986181