Molecule SMILES: CCC1CC1C(C)C#C
Rotational constants A, B, C (GHz): 3.19426, 0.8491, 0.74919
Dipole moment mu (Debye): 0.8144
Isotropic polarizability alpha (Bohr^3): 92.71
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1628.2843
Zero-point vibrational energy (Hartree): 0.203262
Internal energy at 0 K (Hartree): -351.117034
Internal energy at 298.15 K (Hartree): -351.106324
Enthalpy at 298.15 K (Hartree): -351.10538
Free energy at 298.15 K (Hartree): -351.153127
Heat capacity at 298.15 K (cal/mol K): 39.599
Atomization energy at 0 K (kcal/mol): -2191.427090376
Atomization energy at 298.15 K (kcal/mol): -2205.1488296791
Atomization enthalpy at 298.15 K (kcal/mol): -2218.189721717
Atomization free energy at 298.15 K (kcal/mol): -2038.334974664