Molecule SMILES: CC1CC(O1)C#CCO
Rotational constants A, B, C (GHz): 6.63574, 0.56654, 0.55578
Dipole moment mu (Debye): 1.899
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 2016.8781
Zero-point vibrational energy (Hartree): 0.157263
Internal energy at 0 K (Hartree): -422.973683
Internal energy at 298.15 K (Hartree): -422.963627
Enthalpy at 298.15 K (Hartree): -422.962683
Free energy at 298.15 K (Hartree): -423.010986
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -1828.8065820191
Atomization energy at 298.15 K (kcal/mol): -1839.383246214
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0521542321
Atomization free energy at 298.15 K (kcal/mol): -1702.703628397