Molecule SMILES: N=C1CCC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.29261, 1.7884, 1.18893
Dipole moment mu (Debye): 3.5932
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1037.585
Zero-point vibrational energy (Hartree): 0.125267
Internal energy at 0 K (Hartree): -437.928965
Internal energy at 298.15 K (Hartree): -437.921219
Enthalpy at 298.15 K (Hartree): -437.920275
Free energy at 298.15 K (Hartree): -437.961717
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1652.4840831271
Atomization energy at 298.15 K (kcal/mol): -1661.8440073711
Atomization enthalpy at 298.15 K (kcal/mol): -1670.733927374
Atomization free energy at 298.15 K (kcal/mol): -1543.2736717851