Molecule SMILES: CC1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.51166, 2.08164, 1.33693
Dipole moment mu (Debye): 1.5012
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 962.5224
Zero-point vibrational energy (Hartree): 0.152357
Internal energy at 0 K (Hartree): -347.764071
Internal energy at 298.15 K (Hartree): -347.755606
Enthalpy at 298.15 K (Hartree): -347.754662
Free energy at 298.15 K (Hartree): -347.796569
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1737.797069222
Atomization energy at 298.15 K (kcal/mol): -1748.4835474921
Atomization enthalpy at 298.15 K (kcal/mol): -1758.560087014
Atomization free energy at 298.15 K (kcal/mol): -1618.062076932