Molecule SMILES: CCC(CC)C(=O)C#C
Rotational constants A, B, C (GHz): 1.71511, 1.28877, 0.86943
Dipole moment mu (Debye): 2.7324
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1443.3144
Zero-point vibrational energy (Hartree): 0.178957
Internal energy at 0 K (Hartree): -387.080532
Internal energy at 298.15 K (Hartree): -387.069586
Enthalpy at 298.15 K (Hartree): -387.068642
Free energy at 298.15 K (Hartree): -387.117308
Heat capacity at 298.15 K (cal/mol K): 38.793
Atomization energy at 0 K (kcal/mol): -2032.1885240091
Atomization energy at 298.15 K (kcal/mol): -2043.9844381911
Atomization enthalpy at 298.15 K (kcal/mol): -2055.839338219
Atomization free energy at 298.15 K (kcal/mol): -1892.6399350441