Molecule SMILES: N=COCCCNC=O
Rotational constants A, B, C (GHz): 6.44132, 0.46495, 0.45467
Dipole moment mu (Debye): 3.0194
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 2321.3661
Zero-point vibrational energy (Hartree): 0.15809
Internal energy at 0 K (Hartree): -456.363206
Internal energy at 298.15 K (Hartree): -456.352666
Enthalpy at 298.15 K (Hartree): -456.351721
Free energy at 298.15 K (Hartree): -456.402154
Heat capacity at 298.15 K (cal/mol K): 34.649
Atomization energy at 0 K (kcal/mol): -1775.684807624
Atomization energy at 298.15 K (kcal/mol): -1785.9565024451
Atomization enthalpy at 298.15 K (kcal/mol): -1796.624782954
Atomization free energy at 298.15 K (kcal/mol): -1649.997892469