Molecule SMILES: CC(C)CC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.25961, 1.10223, 0.95227
Dipole moment mu (Debye): 0.5678
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1417.4704
Zero-point vibrational energy (Hartree): 0.203065
Internal energy at 0 K (Hartree): -351.120792
Internal energy at 298.15 K (Hartree): -351.110271
Enthalpy at 298.15 K (Hartree): -351.109327
Free energy at 298.15 K (Hartree): -351.156222
Heat capacity at 298.15 K (cal/mol K): 39.864
Atomization energy at 0 K (kcal/mol): -2193.785269198
Atomization energy at 298.15 K (kcal/mol): -2207.6256077021
Atomization enthalpy at 298.15 K (kcal/mol): -2220.66649974
Atomization free energy at 298.15 K (kcal/mol): -2040.2771150191