Molecule SMILES: CC12C3OC3C1CC2=O
Rotational constants A, B, C (GHz): 2.44026, 1.80159, 1.50265
Dipole moment mu (Debye): 3.76
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 952.5511
Zero-point vibrational energy (Hartree): 0.134367
Internal energy at 0 K (Hartree): -421.78416
Internal energy at 298.15 K (Hartree): -421.776383
Enthalpy at 298.15 K (Hartree): -421.775439
Free energy at 298.15 K (Hartree): -421.816292
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1710.2218137261
Atomization energy at 298.15 K (kcal/mol): -1720.451465444
Atomization enthalpy at 298.15 K (kcal/mol): -1729.934381452
Atomization free energy at 298.15 K (kcal/mol): -1594.244972837