Molecule SMILES: CC(C)C(C)OCC#C
Rotational constants A, B, C (GHz): 2.30259, 1.02447, 0.84795
Dipole moment mu (Debye): 0.9469
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1501.5934
Zero-point vibrational energy (Hartree): 0.201736
Internal energy at 0 K (Hartree): -388.255622
Internal energy at 298.15 K (Hartree): -388.244377
Enthalpy at 298.15 K (Hartree): -388.243433
Free energy at 298.15 K (Hartree): -388.292465
Heat capacity at 298.15 K (cal/mol K): 41.047
Atomization energy at 0 K (kcal/mol): -2141.7164549051
Atomization energy at 298.15 K (kcal/mol): -2155.1018493841
Atomization enthalpy at 298.15 K (kcal/mol): -2168.142741422
Atomization free energy at 298.15 K (kcal/mol): -1988.8389472711