Molecule SMILES: C1C(=CNC1=O)CO
Rotational constants A, B, C (GHz): 6.45769, 1.19223, 1.01912
Dipole moment mu (Debye): 3.7026
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1081.4969
Zero-point vibrational energy (Hartree): 0.118702
Internal energy at 0 K (Hartree): -399.838386
Internal energy at 298.15 K (Hartree): -399.830469
Enthalpy at 298.15 K (Hartree): -399.829525
Free energy at 298.15 K (Hartree): -399.871141
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1499.492996364
Atomization energy at 298.15 K (kcal/mol): -1507.856436316
Atomization enthalpy at 298.15 K (kcal/mol): -1516.153987823
Atomization free energy at 298.15 K (kcal/mol): -1399.411585954