Molecule SMILES: CC(C)C1C=CCC1=O
Rotational constants A, B, C (GHz): 2.43059, 1.42233, 0.96119
Dipole moment mu (Debye): 2.434
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1270.7182
Zero-point vibrational energy (Hartree): 0.181632
Internal energy at 0 K (Hartree): -387.130253
Internal energy at 298.15 K (Hartree): -387.120992
Enthalpy at 298.15 K (Hartree): -387.120048
Free energy at 298.15 K (Hartree): -387.164696
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -2063.388898998
Atomization energy at 298.15 K (kcal/mol): -2076.2421658451
Atomization enthalpy at 298.15 K (kcal/mol): -2088.097065873
Atomization free energy at 298.15 K (kcal/mol): -1922.3763315361