Molecule SMILES: C1C2(CN1)C(=O)OCO2
Rotational constants A, B, C (GHz): 2.86603, 1.60846, 1.23913
Dipole moment mu (Debye): 3.8383
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1006.3379
Zero-point vibrational energy (Hartree): 0.12542
Internal energy at 0 K (Hartree): -475.027019
Internal energy at 298.15 K (Hartree): -475.019359
Enthalpy at 298.15 K (Hartree): -475.018414
Free energy at 298.15 K (Hartree): -475.059836
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1577.3379978501
Atomization energy at 298.15 K (kcal/mol): -1586.751260359
Atomization enthalpy at 298.15 K (kcal/mol): -1595.640552853
Atomization free energy at 298.15 K (kcal/mol): -1467.9123509211