Molecule SMILES: CN=COCCC1CO1
Rotational constants A, B, C (GHz): 8.23848, 0.48513, 0.47322
Dipole moment mu (Debye): 2.0526
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 2309.2772
Zero-point vibrational energy (Hartree): 0.168398
Internal energy at 0 K (Hartree): -440.252658
Internal energy at 298.15 K (Hartree): -440.242358
Enthalpy at 298.15 K (Hartree): -440.241414
Free energy at 298.15 K (Hartree): -440.290205
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1854.919114036
Atomization energy at 298.15 K (kcal/mol): -1866.23059127
Atomization enthalpy at 298.15 K (kcal/mol): -1877.492495293
Atomization free energy at 298.15 K (kcal/mol): -1721.975684805