Molecule SMILES: CC1C=CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.28486, 1.57048, 1.00959
Dipole moment mu (Debye): 4.5165
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1181.1976
Zero-point vibrational energy (Hartree): 0.159893
Internal energy at 0 K (Hartree): -423.062495
Internal energy at 298.15 K (Hartree): -423.053885
Enthalpy at 298.15 K (Hartree): -423.052941
Free energy at 298.15 K (Hartree): -423.096056
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1884.5369113271
Atomization energy at 298.15 K (kcal/mol): -1896.020953536
Atomization enthalpy at 298.15 K (kcal/mol): -1906.689861554
Atomization free energy at 298.15 K (kcal/mol): -1756.085819027