Molecule SMILES: C#CC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.47439, 1.45116, 1.2222
Dipole moment mu (Debye): 1.0013
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1062.734
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -348.707159
Internal energy at 298.15 K (Hartree): -348.699755
Enthalpy at 298.15 K (Hartree): -348.698811
Free energy at 298.15 K (Hartree): -348.738598
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1934.912078829
Atomization energy at 298.15 K (kcal/mol): -1947.1541519101
Atomization enthalpy at 298.15 K (kcal/mol): -1957.823059928
Atomization free energy at 298.15 K (kcal/mol): -1805.6414597751