Molecule SMILES: CC1(CCCCO1)C#C
Rotational constants A, B, C (GHz): 2.24047, 1.44447, 1.34329
Dipole moment mu (Debye): 1.1711
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1131.3242
Zero-point vibrational energy (Hartree): 0.182347
Internal energy at 0 K (Hartree): -387.074442
Internal energy at 298.15 K (Hartree): -387.065513
Enthalpy at 298.15 K (Hartree): -387.064568
Free energy at 298.15 K (Hartree): -387.107317
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -2028.366994199
Atomization energy at 298.15 K (kcal/mol): -2041.4285940341
Atomization enthalpy at 298.15 K (kcal/mol): -2053.282866553
Atomization free energy at 298.15 K (kcal/mol): -1886.3704926251