Molecule SMILES: COC(CC(C)C)C#C
Rotational constants A, B, C (GHz): 2.38257, 0.91728, 0.77442
Dipole moment mu (Debye): 0.7723
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1621.1587
Zero-point vibrational energy (Hartree): 0.201784
Internal energy at 0 K (Hartree): -388.253829
Internal energy at 298.15 K (Hartree): -388.242431
Enthalpy at 298.15 K (Hartree): -388.241487
Free energy at 298.15 K (Hartree): -388.290894
Heat capacity at 298.15 K (cal/mol K): 40.997
Atomization energy at 0 K (kcal/mol): -2140.591331268
Atomization energy at 298.15 K (kcal/mol): -2153.8807168701
Atomization enthalpy at 298.15 K (kcal/mol): -2166.921608908
Atomization free energy at 298.15 K (kcal/mol): -1987.8531306321