Molecule SMILES: CC(C)CC#CC=O
Rotational constants A, B, C (GHz): 6.62975, 0.71474, 0.6682
Dipole moment mu (Debye): 4.0536
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1660.5075
Zero-point vibrational energy (Hartree): 0.150635
Internal energy at 0 K (Hartree): -347.795412
Internal energy at 298.15 K (Hartree): -347.785605
Enthalpy at 298.15 K (Hartree): -347.784661
Free energy at 298.15 K (Hartree): -347.831835
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1757.4638287911
Atomization energy at 298.15 K (kcal/mol): -1767.308189983
Atomization enthalpy at 298.15 K (kcal/mol): -1777.384729505
Atomization free energy at 298.15 K (kcal/mol): -1640.1918093261