Molecule SMILES: C#CC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.50833, 1.60598, 1.28867
Dipole moment mu (Debye): 0.8222
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1066.1835
Zero-point vibrational energy (Hartree): 0.159967
Internal energy at 0 K (Hartree): -348.725046
Internal energy at 298.15 K (Hartree): -348.71712
Enthalpy at 298.15 K (Hartree): -348.716176
Free energy at 298.15 K (Hartree): -348.757229
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1946.1363323121
Atomization energy at 298.15 K (kcal/mol): -1958.0508456951
Atomization enthalpy at 298.15 K (kcal/mol): -1968.719753713
Atomization free energy at 298.15 K (kcal/mol): -1817.3325799541