Molecule SMILES: COCC#CC1(C)CO1
Rotational constants A, B, C (GHz): 4.88079, 0.5811, 0.54871
Dipole moment mu (Debye): 2.3343
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 2053.502
Zero-point vibrational energy (Hartree): 0.155504
Internal energy at 0 K (Hartree): -422.960176
Internal energy at 298.15 K (Hartree): -422.949728
Enthalpy at 298.15 K (Hartree): -422.948784
Free energy at 298.15 K (Hartree): -422.997676
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -1820.3308179561
Atomization energy at 298.15 K (kcal/mol): -1830.661498623
Atomization enthalpy at 298.15 K (kcal/mol): -1841.330406641
Atomization free energy at 298.15 K (kcal/mol): -1694.351483607