Molecule SMILES: CN=COCCCC=O
Rotational constants A, B, C (GHz): 11.93481, 0.40346, 0.39902
Dipole moment mu (Debye): 2.98
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 2651.9673
Zero-point vibrational energy (Hartree): 0.167125
Internal energy at 0 K (Hartree): -440.287548
Internal energy at 298.15 K (Hartree): -440.276536
Enthalpy at 298.15 K (Hartree): -440.275592
Free energy at 298.15 K (Hartree): -440.326315
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1876.8129030461
Atomization energy at 298.15 K (kcal/mol): -1887.677593872
Atomization enthalpy at 298.15 K (kcal/mol): -1898.939497895
Atomization free energy at 298.15 K (kcal/mol): -1744.635034795