Molecule SMILES: CC(C)(C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.43955, 1.22882, 1.05207
Dipole moment mu (Debye): 0.7281
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1294.3231
Zero-point vibrational energy (Hartree): 0.202793
Internal energy at 0 K (Hartree): -351.118376
Internal energy at 298.15 K (Hartree): -351.107964
Enthalpy at 298.15 K (Hartree): -351.10702
Free energy at 298.15 K (Hartree): -351.152874
Heat capacity at 298.15 K (cal/mol K): 40.447
Atomization energy at 0 K (kcal/mol): -2192.2692074541
Atomization energy at 298.15 K (kcal/mol): -2206.1779444391
Atomization enthalpy at 298.15 K (kcal/mol): -2219.218836477
Atomization free energy at 298.15 K (kcal/mol): -2038.1762148871