Molecule SMILES: CC#CC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.6755, 0.91999, 0.83419
Dipole moment mu (Debye): 2.0382
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1526.3141
Zero-point vibrational energy (Hartree): 0.178908
Internal energy at 0 K (Hartree): -387.056868
Internal energy at 298.15 K (Hartree): -387.04591
Enthalpy at 298.15 K (Hartree): -387.044966
Free energy at 298.15 K (Hartree): -387.097438
Heat capacity at 298.15 K (cal/mol K): 38.416
Atomization energy at 0 K (kcal/mol): -2017.3391510331
Atomization energy at 298.15 K (kcal/mol): -2029.1275351071
Atomization enthalpy at 298.15 K (kcal/mol): -2040.982435135
Atomization free energy at 298.15 K (kcal/mol): -1880.1713312141