Molecule SMILES: CCC(C)C1CC1C=O
Rotational constants A, B, C (GHz): 2.92341, 0.85044, 0.7459
Dipole moment mu (Debye): 3.3684
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1622.7672
Zero-point vibrational energy (Hartree): 0.203504
Internal energy at 0 K (Hartree): -388.300065
Internal energy at 298.15 K (Hartree): -388.28954
Enthalpy at 298.15 K (Hartree): -388.288596
Free energy at 298.15 K (Hartree): -388.336204
Heat capacity at 298.15 K (cal/mol K): 38.303
Atomization energy at 0 K (kcal/mol): -2169.6048373921
Atomization energy at 298.15 K (kcal/mol): -2183.4420383511
Atomization enthalpy at 298.15 K (kcal/mol): -2196.482930389
Atomization free energy at 298.15 K (kcal/mol): -2016.2855634221