Molecule SMILES: CCC1(CC)CC1C#C
Rotational constants A, B, C (GHz): 2.01278, 1.1743, 0.99071
Dipole moment mu (Debye): 0.9312
Isotropic polarizability alpha (Bohr^3): 92.89
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1391.4586
Zero-point vibrational energy (Hartree): 0.203249
Internal energy at 0 K (Hartree): -351.122721
Internal energy at 298.15 K (Hartree): -351.112107
Enthalpy at 298.15 K (Hartree): -351.111163
Free energy at 298.15 K (Hartree): -351.15824
Heat capacity at 298.15 K (cal/mol K): 39.848
Atomization energy at 0 K (kcal/mol): -2194.9957340591
Atomization energy at 298.15 K (kcal/mol): -2208.7777142261
Atomization enthalpy at 298.15 K (kcal/mol): -2221.818606264
Atomization free energy at 298.15 K (kcal/mol): -2041.543428181