Molecule SMILES: CC1(C)OC1CCC#C
Rotational constants A, B, C (GHz): 4.68278, 0.68174, 0.64425
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1788.3099
Zero-point vibrational energy (Hartree): 0.178524
Internal energy at 0 K (Hartree): -387.052398
Internal energy at 298.15 K (Hartree): -387.041778
Enthalpy at 298.15 K (Hartree): -387.040834
Free energy at 298.15 K (Hartree): -387.088595
Heat capacity at 298.15 K (cal/mol K): 38.519
Atomization energy at 0 K (kcal/mol): -2014.534185803
Atomization energy at 298.15 K (kcal/mol): -2026.534667919
Atomization enthalpy at 298.15 K (kcal/mol): -2038.389567947
Atomization free energy at 298.15 K (kcal/mol): -1874.622269127