Molecule SMILES: C#CC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.34842, 1.00597, 0.91065
Dipole moment mu (Debye): 0.8705
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1318.6647
Zero-point vibrational energy (Hartree): 0.159046
Internal energy at 0 K (Hartree): -348.718716
Internal energy at 298.15 K (Hartree): -348.710363
Enthalpy at 298.15 K (Hartree): -348.709419
Free energy at 298.15 K (Hartree): -348.751812
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1942.164200342
Atomization energy at 298.15 K (kcal/mol): -1953.810767382
Atomization enthalpy at 298.15 K (kcal/mol): -1964.4796754
Atomization free energy at 298.15 K (kcal/mol): -1813.933363701