Molecule SMILES: C#CC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.63906, 1.51579, 1.26821
Dipole moment mu (Debye): 1.2029
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1071.0675
Zero-point vibrational energy (Hartree): 0.159925
Internal energy at 0 K (Hartree): -385.854395
Internal energy at 298.15 K (Hartree): -385.846378
Enthalpy at 298.15 K (Hartree): -385.845433
Free energy at 298.15 K (Hartree): -385.886854
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1890.6281411901
Atomization energy at 298.15 K (kcal/mol): -1902.4849237451
Atomization enthalpy at 298.15 K (kcal/mol): -1913.153204254
Atomization free energy at 298.15 K (kcal/mol): -1761.7415576441