Molecule SMILES: CC1(C)COCC1C#C
Rotational constants A, B, C (GHz): 2.21485, 1.51648, 1.14903
Dipole moment mu (Debye): 1.2853
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1166.89
Zero-point vibrational energy (Hartree): 0.181011
Internal energy at 0 K (Hartree): -387.067739
Internal energy at 298.15 K (Hartree): -387.058075
Enthalpy at 298.15 K (Hartree): -387.057131
Free energy at 298.15 K (Hartree): -387.101906
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -2024.1608013721
Atomization energy at 298.15 K (kcal/mol): -2036.761182092
Atomization enthalpy at 298.15 K (kcal/mol): -2048.61608212
Atomization free energy at 298.15 K (kcal/mol): -1882.975041426