Molecule SMILES: CC1(C)OC1C#C
Rotational constants A, B, C (GHz): 5.30937, 1.86225, 1.64939
Dipole moment mu (Debye): 1.8213
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 795.2723
Zero-point vibrational energy (Hartree): 0.121773
Internal energy at 0 K (Hartree): -308.473428
Internal energy at 298.15 K (Hartree): -308.465612
Enthalpy at 298.15 K (Hartree): -308.464668
Free energy at 298.15 K (Hartree): -308.504795
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1459.606641797
Atomization energy at 298.15 K (kcal/mol): -1468.0340876671
Atomization enthalpy at 298.15 K (kcal/mol): -1476.332266683
Atomization free energy at 298.15 K (kcal/mol): -1361.660017005