Molecule SMILES: CCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.9447, 2.67343, 1.68194
Dipole moment mu (Debye): 0.7085
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 807.1004
Zero-point vibrational energy (Hartree): 0.146707
Internal energy at 0 K (Hartree): -272.54406
Internal energy at 298.15 K (Hartree): -272.536182
Enthalpy at 298.15 K (Hartree): -272.535238
Free energy at 298.15 K (Hartree): -272.575648
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1640.262090334
Atomization energy at 298.15 K (kcal/mol): -1650.428363643
Atomization enthalpy at 298.15 K (kcal/mol): -1659.912534669
Atomization free energy at 298.15 K (kcal/mol): -1529.339206931