Molecule SMILES: N=C1CC=CCC(=O)O1
Rotational constants A, B, C (GHz): 2.3158, 1.7621, 1.07442
Dipole moment mu (Debye): 3.3493
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1079.8874
Zero-point vibrational energy (Hartree): 0.124997
Internal energy at 0 K (Hartree): -437.925886
Internal energy at 298.15 K (Hartree): -437.918093
Enthalpy at 298.15 K (Hartree): -437.917149
Free energy at 298.15 K (Hartree): -437.958999
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1650.5519829161
Atomization energy at 298.15 K (kcal/mol): -1659.8824142371
Atomization enthalpy at 298.15 K (kcal/mol): -1668.77233424
Atomization free energy at 298.15 K (kcal/mol): -1541.5681023231