Molecule SMILES: CC12OCC1=CCC2=O
Rotational constants A, B, C (GHz): 2.39998, 1.80573, 1.38311
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 987.9326
Zero-point vibrational energy (Hartree): 0.135002
Internal energy at 0 K (Hartree): -421.808083
Internal energy at 298.15 K (Hartree): -421.800101
Enthalpy at 298.15 K (Hartree): -421.799157
Free energy at 298.15 K (Hartree): -421.840466
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1725.2337115331
Atomization energy at 298.15 K (kcal/mol): -1735.3347239061
Atomization enthalpy at 298.15 K (kcal/mol): -1744.817639914
Atomization free energy at 298.15 K (kcal/mol): -1609.4143754031