Molecule SMILES: CC12CCCC1C2C#C
Rotational constants A, B, C (GHz): 2.17998, 1.59184, 1.27145
Dipole moment mu (Debye): 0.9316
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1128.858
Zero-point vibrational energy (Hartree): 0.182739
Internal energy at 0 K (Hartree): -349.934157
Internal energy at 298.15 K (Hartree): -349.925312
Enthalpy at 298.15 K (Hartree): -349.924368
Free energy at 298.15 K (Hartree): -349.967123
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -2077.0127468971
Atomization energy at 298.15 K (kcal/mol): -2090.1276849971
Atomization enthalpy at 298.15 K (kcal/mol): -2101.982585025
Atomization free energy at 298.15 K (kcal/mol): -1935.3293723141