Molecule SMILES: CC#CC(C)(C)C1CC1
Rotational constants A, B, C (GHz): 2.4858, 0.96734, 0.84343
Dipole moment mu (Debye): 0.2251
Isotropic polarizability alpha (Bohr^3): 94.66
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1546.4734
Zero-point vibrational energy (Hartree): 0.202893
Internal energy at 0 K (Hartree): -351.125127
Internal energy at 298.15 K (Hartree): -351.114013
Enthalpy at 298.15 K (Hartree): -351.113069
Free energy at 298.15 K (Hartree): -351.162812
Heat capacity at 298.15 K (cal/mol K): 40.181
Atomization energy at 0 K (kcal/mol): -2196.5055207131
Atomization energy at 298.15 K (kcal/mol): -2209.9737463801
Atomization enthalpy at 298.15 K (kcal/mol): -2223.014638418
Atomization free energy at 298.15 K (kcal/mol): -2044.412399329