Molecule SMILES: COC1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 3.7845, 0.92518, 0.81365
Dipole moment mu (Debye): 4.1861
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1434.8347
Zero-point vibrational energy (Hartree): 0.158207
Internal energy at 0 K (Hartree): -423.044375
Internal energy at 298.15 K (Hartree): -423.035359
Enthalpy at 298.15 K (Hartree): -423.034414
Free energy at 298.15 K (Hartree): -423.078838
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1873.1664482471
Atomization energy at 298.15 K (kcal/mol): -1884.3957218021
Atomization enthalpy at 298.15 K (kcal/mol): -1895.064002311
Atomization free energy at 298.15 K (kcal/mol): -1745.2813690651