Molecule SMILES: COCCO
Rotational constants A, B, C (GHz): 12.80895, 2.7832, 2.48922
Dipole moment mu (Debye): 2.2019
Isotropic polarizability alpha (Bohr^3): 42.99
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 522.4181
Zero-point vibrational energy (Hartree): 0.113563
Internal energy at 0 K (Hartree): -269.465281
Internal energy at 298.15 K (Hartree): -269.45898
Enthalpy at 298.15 K (Hartree): -269.458036
Free energy at 298.15 K (Hartree): -269.494828
Heat capacity at 298.15 K (cal/mol K): 21.001
Atomization energy at 0 K (kcal/mol): -1125.514575107
Atomization energy at 298.15 K (kcal/mol): -1133.113709097
Atomization enthalpy at 298.15 K (kcal/mol): -1140.227151121
Atomization free energy at 298.15 K (kcal/mol): -1044.424097073