Molecule SMILES: N=COCCCC1CO1
Rotational constants A, B, C (GHz): 8.07298, 0.46992, 0.45998
Dipole moment mu (Debye): 4.442
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 2319.8652
Zero-point vibrational energy (Hartree): 0.169174
Internal energy at 0 K (Hartree): -440.256133
Internal energy at 298.15 K (Hartree): -440.245956
Enthalpy at 298.15 K (Hartree): -440.245012
Free energy at 298.15 K (Hartree): -440.293912
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1857.099707811
Atomization energy at 298.15 K (kcal/mol): -1868.488368652
Atomization enthalpy at 298.15 K (kcal/mol): -1879.750272675
Atomization free energy at 298.15 K (kcal/mol): -1724.301860668