Molecule SMILES: CCCC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.10417, 1.0611, 0.87276
Dipole moment mu (Debye): 2.5508
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1380.2799
Zero-point vibrational energy (Hartree): 0.157096
Internal energy at 0 K (Hartree): -423.012218
Internal energy at 298.15 K (Hartree): -423.003069
Enthalpy at 298.15 K (Hartree): -423.002125
Free energy at 298.15 K (Hartree): -423.046936
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1852.9876413341
Atomization energy at 298.15 K (kcal/mol): -1864.133456192
Atomization enthalpy at 298.15 K (kcal/mol): -1874.80236421
Atomization free energy at 298.15 K (kcal/mol): -1725.262576947