Molecule SMILES: CCC1(CO)C(C)C1C
Rotational constants A, B, C (GHz): 1.80547, 1.31049, 1.04199
Dipole moment mu (Debye): 1.1898
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1374.3311
Zero-point vibrational energy (Hartree): 0.226692
Internal energy at 0 K (Hartree): -389.4822
Internal energy at 298.15 K (Hartree): -389.470712
Enthalpy at 298.15 K (Hartree): -389.469768
Free energy at 298.15 K (Hartree): -389.518831
Heat capacity at 298.15 K (cal/mol K): 41.918
Atomization energy at 0 K (kcal/mol): -2283.553569193
Atomization energy at 298.15 K (kcal/mol): -2298.5635844731
Atomization enthalpy at 298.15 K (kcal/mol): -2312.790468521
Atomization free energy at 298.15 K (kcal/mol): -2117.172067879