Molecule SMILES: CCC1C(C#C)C1(C)C
Rotational constants A, B, C (GHz): 1.82684, 1.37695, 1.00496
Dipole moment mu (Debye): 0.8444
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1359.1853
Zero-point vibrational energy (Hartree): 0.202494
Internal energy at 0 K (Hartree): -351.126621
Internal energy at 298.15 K (Hartree): -351.115734
Enthalpy at 298.15 K (Hartree): -351.114789
Free energy at 298.15 K (Hartree): -351.162042
Heat capacity at 298.15 K (cal/mol K): 40.671
Atomization energy at 0 K (kcal/mol): -2197.443019159
Atomization energy at 298.15 K (kcal/mol): -2211.0536893691
Atomization enthalpy at 298.15 K (kcal/mol): -2224.093953898
Atomization free energy at 298.15 K (kcal/mol): -2043.929217399