Molecule SMILES: CCC12CCC1C2C#C
Rotational constants A, B, C (GHz): 2.28039, 1.36563, 1.08216
Dipole moment mu (Debye): 1.0239
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1241.3657
Zero-point vibrational energy (Hartree): 0.181437
Internal energy at 0 K (Hartree): -349.902247
Internal energy at 298.15 K (Hartree): -349.892975
Enthalpy at 298.15 K (Hartree): -349.892031
Free energy at 298.15 K (Hartree): -349.936129
Heat capacity at 298.15 K (cal/mol K): 35.626
Atomization energy at 0 K (kcal/mol): -2056.988934707
Atomization energy at 298.15 K (kcal/mol): -2069.8359264641
Atomization enthalpy at 298.15 K (kcal/mol): -2081.690826492
Atomization free energy at 298.15 K (kcal/mol): -1915.8803583681