Molecule SMILES: C#CC1(CCCC1)CO
Rotational constants A, B, C (GHz): 2.31985, 1.35358, 1.11809
Dipole moment mu (Debye): 1.338
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1206.4747
Zero-point vibrational energy (Hartree): 0.182607
Internal energy at 0 K (Hartree): -387.070321
Internal energy at 298.15 K (Hartree): -387.060844
Enthalpy at 298.15 K (Hartree): -387.0599
Free energy at 298.15 K (Hartree): -387.104852
Heat capacity at 298.15 K (cal/mol K): 35.858
Atomization energy at 0 K (kcal/mol): -2025.78102961
Atomization energy at 298.15 K (kcal/mol): -2038.498754513
Atomization enthalpy at 298.15 K (kcal/mol): -2050.353654541
Atomization free energy at 298.15 K (kcal/mol): -1884.82368294