Molecule SMILES: N=C1CC(=O)C=CCO1
Rotational constants A, B, C (GHz): 2.45306, 1.61938, 1.08854
Dipole moment mu (Debye): 4.0177
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1084.3263
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -437.906592
Internal energy at 298.15 K (Hartree): -437.898715
Enthalpy at 298.15 K (Hartree): -437.897771
Free energy at 298.15 K (Hartree): -437.939824
Heat capacity at 298.15 K (cal/mol K): 29.131
Atomization energy at 0 K (kcal/mol): -1638.44482427
Atomization energy at 298.15 K (kcal/mol): -1647.722544835
Atomization enthalpy at 298.15 K (kcal/mol): -1656.612464838
Atomization free energy at 298.15 K (kcal/mol): -1529.535617248