Molecule SMILES: CC1CC1(CCO)C#C
Rotational constants A, B, C (GHz): 1.88701, 1.18186, 0.83883
Dipole moment mu (Debye): 0.9765
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1455.3455
Zero-point vibrational energy (Hartree): 0.17956
Internal energy at 0 K (Hartree): -387.042467
Internal energy at 298.15 K (Hartree): -387.031864
Enthalpy at 298.15 K (Hartree): -387.03092
Free energy at 298.15 K (Hartree): -387.078181
Heat capacity at 298.15 K (cal/mol K): 38.795
Atomization energy at 0 K (kcal/mol): -2008.3023939241
Atomization energy at 298.15 K (kcal/mol): -2020.3135436931
Atomization enthalpy at 298.15 K (kcal/mol): -2032.168443721
Atomization free energy at 298.15 K (kcal/mol): -1868.087390401