Molecule SMILES: OC12CCCC1OC2=O
Rotational constants A, B, C (GHz): 2.43194, 1.67951, 1.41546
Dipole moment mu (Debye): 3.1998
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 984.8176
Zero-point vibrational energy (Hartree): 0.136944
Internal energy at 0 K (Hartree): -459.005709
Internal energy at 298.15 K (Hartree): -458.997995
Enthalpy at 298.15 K (Hartree): -458.997051
Free energy at 298.15 K (Hartree): -459.0378
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1712.5699524041
Atomization energy at 298.15 K (kcal/mol): -1722.8385096801
Atomization enthalpy at 298.15 K (kcal/mol): -1732.3214256881
Atomization free energy at 298.15 K (kcal/mol): -1596.311359974