Molecule SMILES: CCCC#CC1(C)CO1
Rotational constants A, B, C (GHz): 4.74546, 0.56654, 0.53091
Dipole moment mu (Debye): 2.0907
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 2154.0312
Zero-point vibrational energy (Hartree): 0.179524
Internal energy at 0 K (Hartree): -387.053648
Internal energy at 298.15 K (Hartree): -387.042949
Enthalpy at 298.15 K (Hartree): -387.042005
Free energy at 298.15 K (Hartree): -387.091344
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -2015.3185720531
Atomization energy at 298.15 K (kcal/mol): -2027.2694809581
Atomization enthalpy at 298.15 K (kcal/mol): -2039.124380986
Atomization free energy at 298.15 K (kcal/mol): -1876.3472913681