Molecule SMILES: CCC1CCC1(C)C#C
Rotational constants A, B, C (GHz): 2.30441, 1.12544, 0.99556
Dipole moment mu (Debye): 0.7114
Isotropic polarizability alpha (Bohr^3): 92.21
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1381.189
Zero-point vibrational energy (Hartree): 0.203718
Internal energy at 0 K (Hartree): -351.123494
Internal energy at 298.15 K (Hartree): -351.113215
Enthalpy at 298.15 K (Hartree): -351.112271
Free energy at 298.15 K (Hartree): -351.158321
Heat capacity at 298.15 K (cal/mol K): 39.105
Atomization energy at 0 K (kcal/mol): -2195.480798516
Atomization energy at 298.15 K (kcal/mol): -2209.4729941981
Atomization enthalpy at 298.15 K (kcal/mol): -2222.513886236
Atomization free energy at 298.15 K (kcal/mol): -2041.5942564101