Molecule SMILES: N=C1CC(=O)C(=O)CO1
Rotational constants A, B, C (GHz): 2.84418, 1.47455, 1.0346
Dipole moment mu (Debye): 3.2925
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1078.1374
Zero-point vibrational energy (Hartree): 0.100229
Internal energy at 0 K (Hartree): -473.850747
Internal energy at 298.15 K (Hartree): -473.842947
Enthalpy at 298.15 K (Hartree): -473.842003
Free energy at 298.15 K (Hartree): -473.883859
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1467.0683513161
Atomization energy at 298.15 K (kcal/mol): -1474.616657077
Atomization enthalpy at 298.15 K (kcal/mol): -1482.32058507
Atomization free energy at 298.15 K (kcal/mol): -1371.198781314