Molecule SMILES: CC(C)C1=CCCC1=O
Rotational constants A, B, C (GHz): 2.63484, 1.25594, 1.05697
Dipole moment mu (Debye): 3.0978
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1265.0262
Zero-point vibrational energy (Hartree): 0.182233
Internal energy at 0 K (Hartree): -387.145519
Internal energy at 298.15 K (Hartree): -387.136152
Enthalpy at 298.15 K (Hartree): -387.135208
Free energy at 298.15 K (Hartree): -387.179789
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -2072.968451392
Atomization energy at 298.15 K (kcal/mol): -2085.7552022851
Atomization enthalpy at 298.15 K (kcal/mol): -2097.610102313
Atomization free energy at 298.15 K (kcal/mol): -1931.8473248731