Molecule SMILES: CC#CCC1CCC1
Rotational constants A, B, C (GHz): 5.82645, 0.85511, 0.77906
Dipole moment mu (Debye): 0.1819
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1511.8672
Zero-point vibrational energy (Hartree): 0.176301
Internal energy at 0 K (Hartree): -311.841017
Internal energy at 298.15 K (Hartree): -311.831754
Enthalpy at 298.15 K (Hartree): -311.830809
Free energy at 298.15 K (Hartree): -311.876964
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1922.4146095851
Atomization energy at 298.15 K (kcal/mol): -1934.37806867
Atomization enthalpy at 298.15 K (kcal/mol): -1945.639972693
Atomization free energy at 298.15 K (kcal/mol): -1791.728957736