Molecule SMILES: C#CC1CCC2CC12
Rotational constants A, B, C (GHz): 4.11819, 1.64531, 1.35899
Dipole moment mu (Debye): 0.8649
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 943.815
Zero-point vibrational energy (Hartree): 0.155167
Internal energy at 0 K (Hartree): -310.638422
Internal energy at 298.15 K (Hartree): -310.631206
Enthalpy at 298.15 K (Hartree): -310.630262
Free energy at 298.15 K (Hartree): -310.669624
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1795.627043644
Atomization energy at 298.15 K (kcal/mol): -1807.0979081641
Atomization enthalpy at 298.15 K (kcal/mol): -1817.174447686
Atomization free energy at 298.15 K (kcal/mol): -1675.334823362