Molecule SMILES: CC(O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.33095, 1.93568, 1.50123
Dipole moment mu (Debye): 1.3206
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 957.6639
Zero-point vibrational energy (Hartree): 0.151173
Internal energy at 0 K (Hartree): -347.760302
Internal energy at 298.15 K (Hartree): -347.751349
Enthalpy at 298.15 K (Hartree): -347.750405
Free energy at 298.15 K (Hartree): -347.793329
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1735.4319878011
Atomization energy at 298.15 K (kcal/mol): -1745.812241679
Atomization enthalpy at 298.15 K (kcal/mol): -1755.888781201
Atomization free energy at 298.15 K (kcal/mol): -1616.028947772