Molecule SMILES: CC1=CCCC(C)(O)C1
Rotational constants A, B, C (GHz): 2.4464, 1.34423, 1.06819
Dipole moment mu (Debye): 1.3592
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1268.1762
Zero-point vibrational energy (Hartree): 0.205092
Internal energy at 0 K (Hartree): -388.324395
Internal energy at 298.15 K (Hartree): -388.31477
Enthalpy at 298.15 K (Hartree): -388.313826
Free energy at 298.15 K (Hartree): -388.357937
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -2184.872131362
Atomization energy at 298.15 K (kcal/mol): -2199.2740904211
Atomization enthalpy at 298.15 K (kcal/mol): -2212.314982459
Atomization free energy at 298.15 K (kcal/mol): -2029.9232165191