Molecule SMILES: CCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 6.21875, 1.05712, 0.97529
Dipole moment mu (Debye): 1.7142
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1226.3434
Zero-point vibrational energy (Hartree): 0.152004
Internal energy at 0 K (Hartree): -347.756606
Internal energy at 298.15 K (Hartree): -347.747954
Enthalpy at 298.15 K (Hartree): -347.74701
Free energy at 298.15 K (Hartree): -347.790414
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1733.112714537
Atomization energy at 298.15 K (kcal/mol): -1743.6818486241
Atomization enthalpy at 298.15 K (kcal/mol): -1753.758388146
Atomization free energy at 298.15 K (kcal/mol): -1614.1997590371