Molecule SMILES: C#CC12CCC1CO2
Rotational constants A, B, C (GHz): 3.56699, 1.91849, 1.55616
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 858.1434
Zero-point vibrational energy (Hartree): 0.12992
Internal energy at 0 K (Hartree): -346.533561
Internal energy at 298.15 K (Hartree): -346.526338
Enthalpy at 298.15 K (Hartree): -346.525394
Free energy at 298.15 K (Hartree): -346.565038
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1593.4925895461
Atomization energy at 298.15 K (kcal/mol): -1603.1813285061
Atomization enthalpy at 298.15 K (kcal/mol): -1612.071876018
Atomization free energy at 298.15 K (kcal/mol): -1486.4878723391