Molecule SMILES: C#CC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.62741, 1.15178, 0.97238
Dipole moment mu (Debye): 1.6728
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1226.4321
Zero-point vibrational energy (Hartree): 0.160207
Internal energy at 0 K (Hartree): -385.857799
Internal energy at 298.15 K (Hartree): -385.849748
Enthalpy at 298.15 K (Hartree): -385.848804
Free energy at 298.15 K (Hartree): -385.890306
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1892.7641818261
Atomization energy at 298.15 K (kcal/mol): -1904.5996290751
Atomization enthalpy at 298.15 K (kcal/mol): -1915.268537093
Atomization free energy at 298.15 K (kcal/mol): -1763.9077187121