Molecule SMILES: CCC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.54032, 0.89304, 0.81814
Dipole moment mu (Debye): 0.9567
Isotropic polarizability alpha (Bohr^3): 91.49
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1473.509
Zero-point vibrational energy (Hartree): 0.181344
Internal energy at 0 K (Hartree): -349.90227
Internal energy at 298.15 K (Hartree): -349.892988
Enthalpy at 298.15 K (Hartree): -349.892044
Free energy at 298.15 K (Hartree): -349.936139
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -2057.003367414
Atomization energy at 298.15 K (kcal/mol): -2069.8440840811
Atomization enthalpy at 298.15 K (kcal/mol): -2081.698984109
Atomization free energy at 298.15 K (kcal/mol): -1915.8866334581