Molecule SMILES: CCn1c(cnn1)C#C
Rotational constants A, B, C (GHz): 2.04737, 1.81202, 1.03536
Dipole moment mu (Debye): 4.2969
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1133.0383
Zero-point vibrational energy (Hartree): 0.124372
Internal energy at 0 K (Hartree): -396.905161
Internal energy at 298.15 K (Hartree): -396.896727
Enthalpy at 298.15 K (Hartree): -396.895783
Free energy at 298.15 K (Hartree): -396.938846
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1613.347601815
Atomization energy at 298.15 K (kcal/mol): -1622.275799867
Atomization enthalpy at 298.15 K (kcal/mol): -1631.16571987
Atomization free energy at 298.15 K (kcal/mol): -1504.618489876