Molecule SMILES: CC#CCC1(CCC1)C
Rotational constants A, B, C (GHz): 3.29457, 0.81967, 0.7783
Dipole moment mu (Debye): 0.2251
Isotropic polarizability alpha (Bohr^3): 94.43
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1635.4198
Zero-point vibrational energy (Hartree): 0.20395
Internal energy at 0 K (Hartree): -351.132246
Internal energy at 298.15 K (Hartree): -351.121668
Enthalpy at 298.15 K (Hartree): -351.120724
Free energy at 298.15 K (Hartree): -351.169018
Heat capacity at 298.15 K (cal/mol K): 38.406
Atomization energy at 0 K (kcal/mol): -2200.9727572841
Atomization energy at 298.15 K (kcal/mol): -2214.7773277751
Atomization enthalpy at 298.15 K (kcal/mol): -2227.818219813
Atomization free energy at 298.15 K (kcal/mol): -2048.3067201831