Molecule SMILES: COCCCC=O
Rotational constants A, B, C (GHz): 14.79627, 0.80374, 0.79071
Dipole moment mu (Debye): 3.0473
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1400.3342
Zero-point vibrational energy (Hartree): 0.145639
Internal energy at 0 K (Hartree): -346.853173
Internal energy at 298.15 K (Hartree): -346.844374
Enthalpy at 298.15 K (Hartree): -346.84343
Free energy at 298.15 K (Hartree): -346.887557
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1560.8815743251
Atomization energy at 298.15 K (kcal/mol): -1570.468656827
Atomization enthalpy at 298.15 K (kcal/mol): -1579.952827853
Atomization free energy at 298.15 K (kcal/mol): -1451.201158742