Molecule SMILES: CC(C)OCCCC#C
Rotational constants A, B, C (GHz): 5.4653, 0.50539, 0.48017
Dipole moment mu (Debye): 1.4872
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 2319.1591
Zero-point vibrational energy (Hartree): 0.201689
Internal energy at 0 K (Hartree): -388.260891
Internal energy at 298.15 K (Hartree): -388.249375
Enthalpy at 298.15 K (Hartree): -388.248431
Free energy at 298.15 K (Hartree): -388.298997
Heat capacity at 298.15 K (cal/mol K): 40.649
Atomization energy at 0 K (kcal/mol): -2145.0227998261
Atomization energy at 298.15 K (kcal/mol): -2158.238139366
Atomization enthalpy at 298.15 K (kcal/mol): -2171.279031404
Atomization free energy at 298.15 K (kcal/mol): -1992.937836059