Molecule SMILES: CCCC(CC#C)OC
Rotational constants A, B, C (GHz): 3.10911, 0.77176, 0.65527
Dipole moment mu (Debye): 0.6997
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1787.4509
Zero-point vibrational energy (Hartree): 0.201824
Internal energy at 0 K (Hartree): -388.254986
Internal energy at 298.15 K (Hartree): -388.24339
Enthalpy at 298.15 K (Hartree): -388.242445
Free energy at 298.15 K (Hartree): -388.293357
Heat capacity at 298.15 K (cal/mol K): 40.671
Atomization energy at 0 K (kcal/mol): -2141.317359181
Atomization energy at 298.15 K (kcal/mol): -2154.4824980011
Atomization enthalpy at 298.15 K (kcal/mol): -2167.52276253
Atomization free energy at 298.15 K (kcal/mol): -1989.3986852991