Molecule SMILES: CC12OC1CC(C=O)=C2
Rotational constants A, B, C (GHz): 4.23558, 1.06534, 0.93335
Dipole moment mu (Debye): 3.3863
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1249.5242
Zero-point vibrational energy (Hartree): 0.134701
Internal energy at 0 K (Hartree): -421.837506
Internal energy at 298.15 K (Hartree): -421.829345
Enthalpy at 298.15 K (Hartree): -421.828401
Free energy at 298.15 K (Hartree): -421.870235
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1743.6969088401
Atomization energy at 298.15 K (kcal/mol): -1753.685597102
Atomization enthalpy at 298.15 K (kcal/mol): -1763.16851311
Atomization free energy at 298.15 K (kcal/mol): -1628.0946908241