Molecule SMILES: CCCC#CC(C)OC
Rotational constants A, B, C (GHz): 4.08881, 0.52026, 0.47574
Dipole moment mu (Debye): 0.9339
Isotropic polarizability alpha (Bohr^3): 93.94
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 2418.0205
Zero-point vibrational energy (Hartree): 0.202285
Internal energy at 0 K (Hartree): -388.261281
Internal energy at 298.15 K (Hartree): -388.249479
Enthalpy at 298.15 K (Hartree): -388.248535
Free energy at 298.15 K (Hartree): -388.300652
Heat capacity at 298.15 K (cal/mol K): 40.472
Atomization energy at 0 K (kcal/mol): -2145.2675283361
Atomization energy at 298.15 K (kcal/mol): -2158.3034003021
Atomization enthalpy at 298.15 K (kcal/mol): -2171.34429234
Atomization free energy at 298.15 K (kcal/mol): -1993.9763634541