Molecule SMILES: CC1(CC1)OCCC#C
Rotational constants A, B, C (GHz): 4.29014, 0.68702, 0.6608
Dipole moment mu (Debye): 1.0727
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1766.8903
Zero-point vibrational energy (Hartree): 0.179095
Internal energy at 0 K (Hartree): -387.038478
Internal energy at 298.15 K (Hartree): -387.028169
Enthalpy at 298.15 K (Hartree): -387.027225
Free energy at 298.15 K (Hartree): -387.074577
Heat capacity at 298.15 K (cal/mol K): 37.801
Atomization energy at 0 K (kcal/mol): -2005.799260523
Atomization energy at 298.15 K (kcal/mol): -2017.994897938
Atomization enthalpy at 298.15 K (kcal/mol): -2029.849797966
Atomization free energy at 298.15 K (kcal/mol): -1865.825847965