Molecule SMILES: CCC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.99669, 0.83733, 0.77023
Dipole moment mu (Debye): 0.9021
Isotropic polarizability alpha (Bohr^3): 91.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1536.613
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -349.937984
Internal energy at 298.15 K (Hartree): -349.928601
Enthalpy at 298.15 K (Hartree): -349.927657
Free energy at 298.15 K (Hartree): -349.972492
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -2079.41422384
Atomization energy at 298.15 K (kcal/mol): -2092.1915620981
Atomization enthalpy at 298.15 K (kcal/mol): -2104.046462126
Atomization free energy at 298.15 K (kcal/mol): -1938.698468135