Molecule SMILES: CC1(C)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.97799, 1.79119, 1.38658
Dipole moment mu (Debye): 1.0578
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 964.6419
Zero-point vibrational energy (Hartree): 0.149973
Internal energy at 0 K (Hartree): -347.760482
Internal energy at 298.15 K (Hartree): -347.751256
Enthalpy at 298.15 K (Hartree): -347.750312
Free energy at 298.15 K (Hartree): -347.793299
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1735.5449394211
Atomization energy at 298.15 K (kcal/mol): -1745.7538833421
Atomization enthalpy at 298.15 K (kcal/mol): -1755.830422864
Atomization free energy at 298.15 K (kcal/mol): -1616.010122502