Molecule SMILES: CC(=O)CCC=O
Rotational constants A, B, C (GHz): 8.07012, 1.10244, 1.00954
Dipole moment mu (Debye): 3.4013
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1105.0328
Zero-point vibrational energy (Hartree): 0.121452
Internal energy at 0 K (Hartree): -345.688382
Internal energy at 298.15 K (Hartree): -345.680001
Enthalpy at 298.15 K (Hartree): -345.679057
Free energy at 298.15 K (Hartree): -345.722452
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1457.81635862
Atomization energy at 298.15 K (kcal/mol): -1465.888634396
Atomization enthalpy at 298.15 K (kcal/mol): -1474.186813412
Atomization free energy at 298.15 K (kcal/mol): -1361.309866983