Molecule SMILES: CCC1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.70786, 1.78995, 1.59691
Dipole moment mu (Debye): 2.0187
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 930.6508
Zero-point vibrational energy (Hartree): 0.151439
Internal energy at 0 K (Hartree): -384.952342
Internal energy at 298.15 K (Hartree): -384.943489
Enthalpy at 298.15 K (Hartree): -384.942545
Free energy at 298.15 K (Hartree): -384.98566
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1719.262963398
Atomization energy at 298.15 K (kcal/mol): -1729.705340667
Atomization enthalpy at 298.15 K (kcal/mol): -1739.781880189
Atomization free energy at 298.15 K (kcal/mol): -1599.786504816