Molecule SMILES: C#CC12CC1CCC=C2
Rotational constants A, B, C (GHz): 2.93964, 1.37139, 1.15623
Dipole moment mu (Debye): 1.0746
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1133.6796
Zero-point vibrational energy (Hartree): 0.160103
Internal energy at 0 K (Hartree): -348.72388
Internal energy at 298.15 K (Hartree): -348.71578
Enthalpy at 298.15 K (Hartree): -348.714836
Free energy at 298.15 K (Hartree): -348.756222
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1945.4046568181
Atomization energy at 298.15 K (kcal/mol): -1957.2099836351
Atomization enthalpy at 298.15 K (kcal/mol): -1967.878891653
Atomization free energy at 298.15 K (kcal/mol): -1816.700678391