Molecule SMILES: CC1C2CCC2C1C#C
Rotational constants A, B, C (GHz): 2.23038, 1.6235, 1.26605
Dipole moment mu (Debye): 0.6982
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1113.5786
Zero-point vibrational energy (Hartree): 0.182312
Internal energy at 0 K (Hartree): -349.898306
Internal energy at 298.15 K (Hartree): -349.889495
Enthalpy at 298.15 K (Hartree): -349.888551
Free energy at 298.15 K (Hartree): -349.93219
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -2054.515921738
Atomization energy at 298.15 K (kcal/mol): -2067.6521951441
Atomization enthalpy at 298.15 K (kcal/mol): -2079.507095172
Atomization free energy at 298.15 K (kcal/mol): -1913.4086004171