Molecule SMILES: CC#CC12CC1CCC2
Rotational constants A, B, C (GHz): 4.01333, 0.88004, 0.82073
Dipole moment mu (Debye): 0.2166
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1518.6278
Zero-point vibrational energy (Hartree): 0.183307
Internal energy at 0 K (Hartree): -349.943508
Internal energy at 298.15 K (Hartree): -349.934345
Enthalpy at 298.15 K (Hartree): -349.933401
Free energy at 298.15 K (Hartree): -349.978961
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -2082.8805835561
Atomization energy at 298.15 K (kcal/mol): -2095.7959737941
Atomization enthalpy at 298.15 K (kcal/mol): -2107.650873822
Atomization free energy at 298.15 K (kcal/mol): -1942.7578238561