Molecule SMILES: CCC1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.38457, 1.19901, 0.9128
Dipole moment mu (Debye): 1.5336
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1356.1513
Zero-point vibrational energy (Hartree): 0.180766
Internal energy at 0 K (Hartree): -387.05225
Internal energy at 298.15 K (Hartree): -387.042424
Enthalpy at 298.15 K (Hartree): -387.041479
Free energy at 298.15 K (Hartree): -387.086894
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -2014.4413144711
Atomization energy at 298.15 K (kcal/mol): -2026.9400387331
Atomization enthalpy at 298.15 K (kcal/mol): -2038.794311252
Atomization free energy at 298.15 K (kcal/mol): -1873.554876318