Molecule SMILES: C#CC12CCC1CCO2
Rotational constants A, B, C (GHz): 2.5766, 1.56332, 1.29321
Dipole moment mu (Debye): 1.7935
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1064.8062
Zero-point vibrational energy (Hartree): 0.159549
Internal energy at 0 K (Hartree): -385.852959
Internal energy at 298.15 K (Hartree): -385.844885
Enthalpy at 298.15 K (Hartree): -385.84394
Free energy at 298.15 K (Hartree): -385.885611
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1889.7270382661
Atomization energy at 298.15 K (kcal/mol): -1901.5480528081
Atomization enthalpy at 298.15 K (kcal/mol): -1912.216333317
Atomization free energy at 298.15 K (kcal/mol): -1760.9615639571