Molecule SMILES: CCC#CC1CC1
Rotational constants A, B, C (GHz): 8.3291, 1.04438, 0.99503
Dipole moment mu (Debye): 0.1881
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1217.8093
Zero-point vibrational energy (Hartree): 0.147771
Internal energy at 0 K (Hartree): -272.55058
Internal energy at 298.15 K (Hartree): -272.542466
Enthalpy at 298.15 K (Hartree): -272.541522
Free energy at 298.15 K (Hartree): -272.584403
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1644.353449014
Atomization energy at 298.15 K (kcal/mol): -1654.371630199
Atomization enthalpy at 298.15 K (kcal/mol): -1663.855801225
Atomization free energy at 298.15 K (kcal/mol): -1534.833048226