Molecule SMILES: CCC1(CO1)C(C)C#C
Rotational constants A, B, C (GHz): 2.21504, 1.18205, 1.07107
Dipole moment mu (Debye): 1.1758
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1300.824
Zero-point vibrational energy (Hartree): 0.179337
Internal energy at 0 K (Hartree): -387.043919
Internal energy at 298.15 K (Hartree): -387.033607
Enthalpy at 298.15 K (Hartree): -387.032663
Free energy at 298.15 K (Hartree): -387.079286
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -2009.2135369921
Atomization energy at 298.15 K (kcal/mol): -2021.4072918801
Atomization enthalpy at 298.15 K (kcal/mol): -2033.262191908
Atomization free energy at 298.15 K (kcal/mol): -1868.7807878461