Molecule SMILES: CC(C)(C)C(CO)C#C
Rotational constants A, B, C (GHz): 1.68349, 1.54213, 1.00343
Dipole moment mu (Debye): 1.3645
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1317.0818
Zero-point vibrational energy (Hartree): 0.201369
Internal energy at 0 K (Hartree): -388.258472
Internal energy at 298.15 K (Hartree): -388.247047
Enthalpy at 298.15 K (Hartree): -388.246103
Free energy at 298.15 K (Hartree): -388.294616
Heat capacity at 298.15 K (cal/mol K): 42.564
Atomization energy at 0 K (kcal/mol): -2143.504855555
Atomization energy at 298.15 K (kcal/mol): -2156.7772984141
Atomization enthalpy at 298.15 K (kcal/mol): -2169.818190452
Atomization free energy at 298.15 K (kcal/mol): -1990.1887191301