Molecule SMILES: CC1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.91118, 2.00142, 1.5417
Dipole moment mu (Debye): 0.8821
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 902.4308
Zero-point vibrational energy (Hartree): 0.153259
Internal energy at 0 K (Hartree): -310.607562
Internal energy at 298.15 K (Hartree): -310.59978
Enthalpy at 298.15 K (Hartree): -310.598835
Free energy at 298.15 K (Hartree): -310.639191
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1776.262115904
Atomization energy at 298.15 K (kcal/mol): -1787.3778103301
Atomization enthalpy at 298.15 K (kcal/mol): -1797.453722343
Atomization free energy at 298.15 K (kcal/mol): -1656.237841965