Molecule SMILES: CC(C#C)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.03496, 1.36635, 0.86962
Dipole moment mu (Debye): 0.5895
Isotropic polarizability alpha (Bohr^3): 91.06
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1400.747
Zero-point vibrational energy (Hartree): 0.203286
Internal energy at 0 K (Hartree): -351.114525
Internal energy at 298.15 K (Hartree): -351.104023
Enthalpy at 298.15 K (Hartree): -351.103078
Free energy at 298.15 K (Hartree): -351.149969
Heat capacity at 298.15 K (cal/mol K): 39.607
Atomization energy at 0 K (kcal/mol): -2189.8526702951
Atomization energy at 298.15 K (kcal/mol): -2203.7049314701
Atomization enthalpy at 298.15 K (kcal/mol): -2216.745195999
Atomization free energy at 298.15 K (kcal/mol): -2036.3533012421