Molecule SMILES: C#CC1CC11CCCO1
Rotational constants A, B, C (GHz): 3.06025, 1.2147, 1.05614
Dipole moment mu (Debye): 1.3082
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1203.2999
Zero-point vibrational energy (Hartree): 0.158979
Internal energy at 0 K (Hartree): -385.85188
Internal energy at 298.15 K (Hartree): -385.84337
Enthalpy at 298.15 K (Hartree): -385.842425
Free energy at 298.15 K (Hartree): -385.885413
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1889.0499560551
Atomization energy at 298.15 K (kcal/mol): -1900.5973766731
Atomization enthalpy at 298.15 K (kcal/mol): -1911.265657182
Atomization free energy at 298.15 K (kcal/mol): -1760.8373171751