Molecule SMILES: COCCC=O
Rotational constants A, B, C (GHz): 18.07094, 1.30977, 1.28212
Dipole moment mu (Debye): 2.8428
Isotropic polarizability alpha (Bohr^3): 51.64
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 896.28
Zero-point vibrational energy (Hartree): 0.117214
Internal energy at 0 K (Hartree): -307.563525
Internal energy at 298.15 K (Hartree): -307.556074
Enthalpy at 298.15 K (Hartree): -307.55513
Free energy at 298.15 K (Hartree): -307.595647
Heat capacity at 298.15 K (cal/mol K): 23.884
Atomization energy at 0 K (kcal/mol): -1283.3155183551
Atomization energy at 298.15 K (kcal/mol): -1291.082197248
Atomization enthalpy at 298.15 K (kcal/mol): -1298.788007768
Atomization free energy at 298.15 K (kcal/mol): -1194.713757591