Molecule SMILES: COC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.48366, 1.88606, 1.28885
Dipole moment mu (Debye): 2.856
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 931.4506
Zero-point vibrational energy (Hartree): 0.13038
Internal energy at 0 K (Hartree): -383.760094
Internal energy at 298.15 K (Hartree): -383.752442
Enthalpy at 298.15 K (Hartree): -383.751498
Free energy at 298.15 K (Hartree): -383.792611
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1598.96823308
Atomization energy at 298.15 K (kcal/mol): -1608.38714317
Atomization enthalpy at 298.15 K (kcal/mol): -1617.277690682
Atomization free energy at 298.15 K (kcal/mol): -1492.360101561