Molecule SMILES: CCC(CCC#C)OC
Rotational constants A, B, C (GHz): 3.1474, 0.73576, 0.62296
Dipole moment mu (Debye): 1.4879
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1838.8662
Zero-point vibrational energy (Hartree): 0.201984
Internal energy at 0 K (Hartree): -388.254498
Internal energy at 298.15 K (Hartree): -388.24298
Enthalpy at 298.15 K (Hartree): -388.242035
Free energy at 298.15 K (Hartree): -388.292076
Heat capacity at 298.15 K (cal/mol K): 40.634
Atomization energy at 0 K (kcal/mol): -2141.0111347891
Atomization energy at 298.15 K (kcal/mol): -2154.2252193111
Atomization enthalpy at 298.15 K (kcal/mol): -2167.26548384
Atomization free energy at 298.15 K (kcal/mol): -1988.5948462701