Molecule SMILES: CCC(O)(CO)CC#C
Rotational constants A, B, C (GHz): 2.4334, 1.12558, 0.93703
Dipole moment mu (Debye): 2.3924
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1339.745
Zero-point vibrational energy (Hartree): 0.178888
Internal energy at 0 K (Hartree): -424.190347
Internal energy at 298.15 K (Hartree): -424.179547
Enthalpy at 298.15 K (Hartree): -424.178603
Free energy at 298.15 K (Hartree): -424.225887
Heat capacity at 298.15 K (cal/mol K): 40.21
Atomization energy at 0 K (kcal/mol): -1964.422572081
Atomization energy at 298.15 K (kcal/mol): -1976.309475068
Atomization enthalpy at 298.15 K (kcal/mol): -1988.164375096
Atomization free energy at 298.15 K (kcal/mol): -1823.84235832