Molecule SMILES: CC(C)CC(=O)C#C
Rotational constants A, B, C (GHz): 4.20634, 1.07092, 0.95207
Dipole moment mu (Debye): 2.5889
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1263.3922
Zero-point vibrational energy (Hartree): 0.150098
Internal energy at 0 K (Hartree): -347.794481
Internal energy at 298.15 K (Hartree): -347.784972
Enthalpy at 298.15 K (Hartree): -347.784027
Free energy at 298.15 K (Hartree): -347.829061
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1756.8796179121
Atomization energy at 298.15 K (kcal/mol): -1766.910976786
Atomization enthalpy at 298.15 K (kcal/mol): -1776.986888799
Atomization free energy at 298.15 K (kcal/mol): -1638.4510993601