Molecule SMILES: CC(C)CCC#CC=O
Rotational constants A, B, C (GHz): 5.76888, 0.4621, 0.44099
Dipole moment mu (Debye): 4.2457
Isotropic polarizability alpha (Bohr^3): 92.37
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2451.2276
Zero-point vibrational energy (Hartree): 0.179055
Internal energy at 0 K (Hartree): -387.082388
Internal energy at 298.15 K (Hartree): -387.071189
Enthalpy at 298.15 K (Hartree): -387.070245
Free energy at 298.15 K (Hartree): -387.121527
Heat capacity at 298.15 K (cal/mol K): 38.109
Atomization energy at 0 K (kcal/mol): -2033.353180713
Atomization energy at 298.15 K (kcal/mol): -2044.9903351181
Atomization enthalpy at 298.15 K (kcal/mol): -2056.845235146
Atomization free energy at 298.15 K (kcal/mol): -1895.2873955151