Molecule SMILES: OC1CCC11OC1C#C
Rotational constants A, B, C (GHz): 2.95172, 1.30402, 1.07404
Dipole moment mu (Debye): 1.9608
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1147.7895
Zero-point vibrational energy (Hartree): 0.133473
Internal energy at 0 K (Hartree): -421.754065
Internal energy at 298.15 K (Hartree): -421.745361
Enthalpy at 298.15 K (Hartree): -421.744417
Free energy at 298.15 K (Hartree): -421.78748
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1691.3369303711
Atomization energy at 298.15 K (kcal/mol): -1700.984881246
Atomization enthalpy at 298.15 K (kcal/mol): -1710.467797254
Atomization free energy at 298.15 K (kcal/mol): -1576.165183529