Molecule SMILES: NC1C2C(O)C2OC1=O
Rotational constants A, B, C (GHz): 2.35304, 1.80318, 1.46356
Dipole moment mu (Debye): 4.9805
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 943.6153
Zero-point vibrational energy (Hartree): 0.125155
Internal energy at 0 K (Hartree): -475.026647
Internal energy at 298.15 K (Hartree): -475.018737
Enthalpy at 298.15 K (Hartree): -475.017793
Free energy at 298.15 K (Hartree): -475.058967
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1577.1045645021
Atomization energy at 298.15 K (kcal/mol): -1586.360949761
Atomization enthalpy at 298.15 K (kcal/mol): -1595.250869764
Atomization free energy at 298.15 K (kcal/mol): -1467.3670456