Molecule SMILES: N=C1CC=CC(=O)CO1
Rotational constants A, B, C (GHz): 2.80194, 1.46113, 1.0671
Dipole moment mu (Debye): 1.9315
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1100.2979
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -437.906535
Internal energy at 298.15 K (Hartree): -437.898684
Enthalpy at 298.15 K (Hartree): -437.89774
Free energy at 298.15 K (Hartree): -437.939621
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1638.4090562571
Atomization energy at 298.15 K (kcal/mol): -1647.7030920561
Atomization enthalpy at 298.15 K (kcal/mol): -1656.593012059
Atomization free energy at 298.15 K (kcal/mol): -1529.408232921