Molecule SMILES: N=C1OC(=O)CCC=C1
Rotational constants A, B, C (GHz): 2.25539, 1.78095, 1.08776
Dipole moment mu (Debye): 3.5176
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1080.1945
Zero-point vibrational energy (Hartree): 0.125597
Internal energy at 0 K (Hartree): -437.933744
Internal energy at 298.15 K (Hartree): -437.92604
Enthalpy at 298.15 K (Hartree): -437.925096
Free energy at 298.15 K (Hartree): -437.966578
Heat capacity at 298.15 K (cal/mol K): 28.83
Atomization energy at 0 K (kcal/mol): -1655.482948638
Atomization energy at 298.15 K (kcal/mol): -1664.86922826
Atomization enthalpy at 298.15 K (kcal/mol): -1673.759148263
Atomization free energy at 298.15 K (kcal/mol): -1546.323993034