Molecule SMILES: CCC(C)C#CCOC
Rotational constants A, B, C (GHz): 4.85393, 0.49308, 0.46853
Dipole moment mu (Debye): 0.9802
Isotropic polarizability alpha (Bohr^3): 94.08
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 2457.5567
Zero-point vibrational energy (Hartree): 0.202437
Internal energy at 0 K (Hartree): -388.257365
Internal energy at 298.15 K (Hartree): -388.245591
Enthalpy at 298.15 K (Hartree): -388.244647
Free energy at 298.15 K (Hartree): -388.296603
Heat capacity at 298.15 K (cal/mol K): 40.295
Atomization energy at 0 K (kcal/mol): -2142.8102030921
Atomization energy at 298.15 K (kcal/mol): -2155.8636453101
Atomization enthalpy at 298.15 K (kcal/mol): -2168.904537348
Atomization free energy at 298.15 K (kcal/mol): -1991.4355795131