Molecule SMILES: C#CCC1CC2CC12
Rotational constants A, B, C (GHz): 5.61474, 1.21185, 1.11938
Dipole moment mu (Debye): 0.9157
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1089.5908
Zero-point vibrational energy (Hartree): 0.153589
Internal energy at 0 K (Hartree): -310.6046
Internal energy at 298.15 K (Hartree): -310.596913
Enthalpy at 298.15 K (Hartree): -310.595968
Free energy at 298.15 K (Hartree): -310.636716
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1774.403434246
Atomization energy at 298.15 K (kcal/mol): -1785.578742027
Atomization enthalpy at 298.15 K (kcal/mol): -1795.65465404
Atomization free energy at 298.15 K (kcal/mol): -1654.68475719