Molecule SMILES: C#CC1(CC1)CCCO
Rotational constants A, B, C (GHz): 2.71313, 0.81894, 0.69559
Dipole moment mu (Debye): 1.7435
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1669.8145
Zero-point vibrational energy (Hartree): 0.179941
Internal energy at 0 K (Hartree): -387.040728
Internal energy at 298.15 K (Hartree): -387.030322
Enthalpy at 298.15 K (Hartree): -387.029378
Free energy at 298.15 K (Hartree): -387.076759
Heat capacity at 298.15 K (cal/mol K): 38.027
Atomization energy at 0 K (kcal/mol): -2007.2111557731
Atomization energy at 298.15 K (kcal/mol): -2019.3459248151
Atomization enthalpy at 298.15 K (kcal/mol): -2031.200824843
Atomization free energy at 298.15 K (kcal/mol): -1867.195072603