Molecule SMILES: CC1CC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.12718, 1.75687, 1.16924
Dipole moment mu (Debye): 0.7829
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1135.6314
Zero-point vibrational energy (Hartree): 0.182864
Internal energy at 0 K (Hartree): -349.922972
Internal energy at 298.15 K (Hartree): -349.914305
Enthalpy at 298.15 K (Hartree): -349.913361
Free energy at 298.15 K (Hartree): -349.955975
Heat capacity at 298.15 K (cal/mol K): 34.454
Atomization energy at 0 K (kcal/mol): -2069.9940587321
Atomization energy at 298.15 K (kcal/mol): -2083.2206934341
Atomization enthalpy at 298.15 K (kcal/mol): -2095.075593462
Atomization free energy at 298.15 K (kcal/mol): -1928.3339019821