Molecule SMILES: CC(C)CCC(O)C#C
Rotational constants A, B, C (GHz): 3.42538, 0.67343, 0.58557
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1938.1863
Zero-point vibrational energy (Hartree): 0.202069
Internal energy at 0 K (Hartree): -388.262859
Internal energy at 298.15 K (Hartree): -388.251454
Enthalpy at 298.15 K (Hartree): -388.25051
Free energy at 298.15 K (Hartree): -388.300003
Heat capacity at 298.15 K (cal/mol K): 41.423
Atomization energy at 0 K (kcal/mol): -2146.2577375381
Atomization energy at 298.15 K (kcal/mol): -2159.5427305771
Atomization enthalpy at 298.15 K (kcal/mol): -2172.583622615
Atomization free energy at 298.15 K (kcal/mol): -1993.5691101131