Molecule SMILES: CC(C#C)C1CC1C
Rotational constants A, B, C (GHz): 2.76038, 1.57462, 1.13765
Dipole moment mu (Debye): 0.6065
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1119.5846
Zero-point vibrational energy (Hartree): 0.174845
Internal energy at 0 K (Hartree): -311.829111
Internal energy at 298.15 K (Hartree): -311.819752
Enthalpy at 298.15 K (Hartree): -311.818808
Free energy at 298.15 K (Hartree): -311.863025
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -1914.943487431
Atomization energy at 298.15 K (kcal/mol): -1926.8467056521
Atomization enthalpy at 298.15 K (kcal/mol): -1938.109237184
Atomization free energy at 298.15 K (kcal/mol): -1782.982109785