Molecule SMILES: CC1CC(=O)C=CCO1
Rotational constants A, B, C (GHz): 2.26195, 1.53817, 0.96199
Dipole moment mu (Debye): 3.1111
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1221.7564
Zero-point vibrational energy (Hartree): 0.159212
Internal energy at 0 K (Hartree): -423.051657
Internal energy at 298.15 K (Hartree): -423.043086
Enthalpy at 298.15 K (Hartree): -423.042141
Free energy at 298.15 K (Hartree): -423.085222
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1877.735968785
Atomization energy at 298.15 K (kcal/mol): -1889.2444838451
Atomization enthalpy at 298.15 K (kcal/mol): -1899.9127643541
Atomization free energy at 298.15 K (kcal/mol): -1749.287386521