Molecule SMILES: C1CCC=CC#CCC1
Rotational constants A, B, C (GHz): 2.25887, 1.62894, 1.0585
Dipole moment mu (Debye): 1.2405
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1183.7097
Zero-point vibrational energy (Hartree): 0.185105
Internal energy at 0 K (Hartree): -349.934064
Internal energy at 298.15 K (Hartree): -349.925687
Enthalpy at 298.15 K (Hartree): -349.924743
Free energy at 298.15 K (Hartree): -349.966522
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -2076.95438856
Atomization energy at 298.15 K (kcal/mol): -2090.3630008721
Atomization enthalpy at 298.15 K (kcal/mol): -2102.2179009
Atomization free energy at 298.15 K (kcal/mol): -1934.9522394051