Molecule SMILES: COC(C)CCCC#C
Rotational constants A, B, C (GHz): 3.42675, 0.6187, 0.54378
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 2064.594
Zero-point vibrational energy (Hartree): 0.201979
Internal energy at 0 K (Hartree): -388.256741
Internal energy at 298.15 K (Hartree): -388.245262
Enthalpy at 298.15 K (Hartree): -388.244318
Free energy at 298.15 K (Hartree): -388.294505
Heat capacity at 298.15 K (cal/mol K): 40.543
Atomization energy at 0 K (kcal/mol): -2142.418637476
Atomization energy at 298.15 K (kcal/mol): -2155.6571948491
Atomization enthalpy at 298.15 K (kcal/mol): -2168.698086887
Atomization free energy at 298.15 K (kcal/mol): -1990.119065631