Molecule SMILES: CC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 4.33954, 1.55536, 1.4036
Dipole moment mu (Debye): 0.8963
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 951.7274
Zero-point vibrational energy (Hartree): 0.153063
Internal energy at 0 K (Hartree): -310.607109
Internal energy at 298.15 K (Hartree): -310.599273
Enthalpy at 298.15 K (Hartree): -310.598329
Free energy at 298.15 K (Hartree): -310.638658
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1775.977854327
Atomization energy at 298.15 K (kcal/mol): -1787.059663267
Atomization enthalpy at 298.15 K (kcal/mol): -1797.136202789
Atomization free energy at 298.15 K (kcal/mol): -1655.9033796681