Molecule SMILES: CCC1CC1(CC)C#C
Rotational constants A, B, C (GHz): 2.42384, 1.01489, 0.82468
Dipole moment mu (Debye): 0.8932
Isotropic polarizability alpha (Bohr^3): 93.76
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1536.8466
Zero-point vibrational energy (Hartree): 0.203033
Internal energy at 0 K (Hartree): -351.122094
Internal energy at 298.15 K (Hartree): -351.111292
Enthalpy at 298.15 K (Hartree): -351.110348
Free energy at 298.15 K (Hartree): -351.157942
Heat capacity at 298.15 K (cal/mol K): 40.042
Atomization energy at 0 K (kcal/mol): -2194.602285916
Atomization energy at 298.15 K (kcal/mol): -2208.2662943911
Atomization enthalpy at 298.15 K (kcal/mol): -2221.307186429
Atomization free energy at 298.15 K (kcal/mol): -2041.3564304991