Molecule SMILES: CCCC1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.47941, 0.82399, 0.7322
Dipole moment mu (Debye): 2.4892
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1676.487
Zero-point vibrational energy (Hartree): 0.20392
Internal energy at 0 K (Hartree): -388.316385
Internal energy at 298.15 K (Hartree): -388.305936
Enthalpy at 298.15 K (Hartree): -388.304992
Free energy at 298.15 K (Hartree): -388.352567
Heat capacity at 298.15 K (cal/mol K): 37.718
Atomization energy at 0 K (kcal/mol): -2179.8457842721
Atomization energy at 298.15 K (kcal/mol): -2193.7306759151
Atomization enthalpy at 298.15 K (kcal/mol): -2206.771567953
Atomization free energy at 298.15 K (kcal/mol): -2026.5534931891