Molecule SMILES: CC1(C(=CCO1)C=O)C
Rotational constants A, B, C (GHz): 2.37575, 1.54811, 1.18321
Dipole moment mu (Debye): 2.8121
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1111.1823
Zero-point vibrational energy (Hartree): 0.157007
Internal energy at 0 K (Hartree): -423.054677
Internal energy at 298.15 K (Hartree): -423.04547
Enthalpy at 298.15 K (Hartree): -423.044525
Free energy at 298.15 K (Hartree): -423.088581
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1879.6310459651
Atomization energy at 298.15 K (kcal/mol): -1890.7404653011
Atomization enthalpy at 298.15 K (kcal/mol): -1901.40874581
Atomization free energy at 298.15 K (kcal/mol): -1751.395189252