Molecule SMILES: CC#CC1OC1(C)C
Rotational constants A, B, C (GHz): 4.96583, 1.00543, 0.93529
Dipole moment mu (Debye): 1.9899
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1317.3067
Zero-point vibrational energy (Hartree): 0.150091
Internal energy at 0 K (Hartree): -347.774231
Internal energy at 298.15 K (Hartree): -347.764534
Enthalpy at 298.15 K (Hartree): -347.76359
Free energy at 298.15 K (Hartree): -347.809716
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1744.172560662
Atomization energy at 298.15 K (kcal/mol): -1754.0859478441
Atomization enthalpy at 298.15 K (kcal/mol): -1764.162487366
Atomization free energy at 298.15 K (kcal/mol): -1626.311937755