Molecule SMILES: C1C=CNC(=O)OCO1
Rotational constants A, B, C (GHz): 2.58548, 1.77337, 1.18295
Dipole moment mu (Debye): 3.3724
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1015.8137
Zero-point vibrational energy (Hartree): 0.126344
Internal energy at 0 K (Hartree): -475.050802
Internal energy at 298.15 K (Hartree): -475.043203
Enthalpy at 298.15 K (Hartree): -475.042259
Free energy at 298.15 K (Hartree): -475.083171
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1592.262044397
Atomization energy at 298.15 K (kcal/mol): -1601.7135849551
Atomization enthalpy at 298.15 K (kcal/mol): -1610.603504958
Atomization free energy at 298.15 K (kcal/mol): -1482.555273436