Molecule SMILES: COCCCO
Rotational constants A, B, C (GHz): 18.03364, 1.21229, 1.16922
Dipole moment mu (Debye): 2.365
Isotropic polarizability alpha (Bohr^3): 54.26
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 991.9169
Zero-point vibrational energy (Hartree): 0.141312
Internal energy at 0 K (Hartree): -308.749822
Internal energy at 298.15 K (Hartree): -308.741831
Enthalpy at 298.15 K (Hartree): -308.740887
Free energy at 298.15 K (Hartree): -308.78212
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1399.875942614
Atomization energy at 298.15 K (kcal/mol): -1409.080872135
Atomization enthalpy at 298.15 K (kcal/mol): -1417.972674665
Atomization free energy at 298.15 K (kcal/mol): -1298.013661662