Molecule SMILES: C#CCCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.63742, 0.89079, 0.75021
Dipole moment mu (Debye): 1.9064
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1568.4396
Zero-point vibrational energy (Hartree): 0.180438
Internal energy at 0 K (Hartree): -387.04094
Internal energy at 298.15 K (Hartree): -387.030769
Enthalpy at 298.15 K (Hartree): -387.029825
Free energy at 298.15 K (Hartree): -387.076621
Heat capacity at 298.15 K (cal/mol K): 37.717
Atomization energy at 0 K (kcal/mol): -2007.344187681
Atomization energy at 298.15 K (kcal/mol): -2019.6264213381
Atomization enthalpy at 298.15 K (kcal/mol): -2031.481321366
Atomization free energy at 298.15 K (kcal/mol): -1867.108476361