Molecule SMILES: CC(C)C#CCCOC
Rotational constants A, B, C (GHz): 5.18083, 0.45538, 0.44262
Dipole moment mu (Debye): 1.107
Isotropic polarizability alpha (Bohr^3): 93.55
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 2584.6472
Zero-point vibrational energy (Hartree): 0.202739
Internal energy at 0 K (Hartree): -388.264329
Internal energy at 298.15 K (Hartree): -388.252619
Enthalpy at 298.15 K (Hartree): -388.251675
Free energy at 298.15 K (Hartree): -388.303568
Heat capacity at 298.15 K (cal/mol K): 40.201
Atomization energy at 0 K (kcal/mol): -2147.180175768
Atomization energy at 298.15 K (kcal/mol): -2160.2737785621
Atomization enthalpy at 298.15 K (kcal/mol): -2173.3146706
Atomization free energy at 298.15 K (kcal/mol): -1995.806179698