Molecule SMILES: CC1(C)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.64687, 2.29961, 1.76708
Dipole moment mu (Debye): 2.7793
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 821.5632
Zero-point vibrational energy (Hartree): 0.128139
Internal energy at 0 K (Hartree): -383.718579
Internal energy at 298.15 K (Hartree): -383.710743
Enthalpy at 298.15 K (Hartree): -383.709799
Free energy at 298.15 K (Hartree): -383.750341
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1572.917196945
Atomization energy at 298.15 K (kcal/mol): -1582.220645379
Atomization enthalpy at 298.15 K (kcal/mol): -1591.111192891
Atomization free energy at 298.15 K (kcal/mol): -1465.835296131