Molecule SMILES: CC#CCC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.2698, 0.7865, 0.7408
Dipole moment mu (Debye): 2.7382
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1643.9956
Zero-point vibrational energy (Hartree): 0.177865
Internal energy at 0 K (Hartree): -387.089513
Internal energy at 298.15 K (Hartree): -387.078107
Enthalpy at 298.15 K (Hartree): -387.077163
Free energy at 298.15 K (Hartree): -387.127553
Heat capacity at 298.15 K (cal/mol K): 39.484
Atomization energy at 0 K (kcal/mol): -2037.8241823381
Atomization energy at 298.15 K (kcal/mol): -2049.3314423801
Atomization enthalpy at 298.15 K (kcal/mol): -2061.186342408
Atomization free energy at 298.15 K (kcal/mol): -1899.0687647491