Molecule SMILES: CC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 3.57193, 1.99457, 1.51929
Dipole moment mu (Debye): 0.5707
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 881.0532
Zero-point vibrational energy (Hartree): 0.153475
Internal energy at 0 K (Hartree): -310.582508
Internal energy at 298.15 K (Hartree): -310.575052
Enthalpy at 298.15 K (Hartree): -310.574108
Free energy at 298.15 K (Hartree): -310.61366
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1760.540505418
Atomization energy at 298.15 K (kcal/mol): -1771.8607677781
Atomization enthalpy at 298.15 K (kcal/mol): -1781.9373073
Atomization free energy at 298.15 K (kcal/mol): -1640.216909686