Molecule SMILES: CCC1(CO)CC1(C)C
Rotational constants A, B, C (GHz): 1.92406, 1.35665, 1.01497
Dipole moment mu (Debye): 1.3156
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1355.6073
Zero-point vibrational energy (Hartree): 0.226226
Internal energy at 0 K (Hartree): -389.482053
Internal energy at 298.15 K (Hartree): -389.470661
Enthalpy at 298.15 K (Hartree): -389.469717
Free energy at 298.15 K (Hartree): -389.518381
Heat capacity at 298.15 K (cal/mol K): 42.242
Atomization energy at 0 K (kcal/mol): -2283.4613253701
Atomization energy at 298.15 K (kcal/mol): -2298.5315815141
Atomization enthalpy at 298.15 K (kcal/mol): -2312.758465562
Atomization free energy at 298.15 K (kcal/mol): -2116.889688829