Molecule SMILES: CCCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.72065, 0.83537, 0.70751
Dipole moment mu (Debye): 1.6516
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1682.323
Zero-point vibrational energy (Hartree): 0.179341
Internal energy at 0 K (Hartree): -387.041911
Internal energy at 298.15 K (Hartree): -387.031567
Enthalpy at 298.15 K (Hartree): -387.030623
Free energy at 298.15 K (Hartree): -387.077987
Heat capacity at 298.15 K (cal/mol K): 37.541
Atomization energy at 0 K (kcal/mol): -2007.9534989201
Atomization energy at 298.15 K (kcal/mol): -2020.1271735201
Atomization enthalpy at 298.15 K (kcal/mol): -2031.982073548
Atomization free energy at 298.15 K (kcal/mol): -1867.9656536551