Molecule SMILES: CCC1CC(C)(C1)C#C
Rotational constants A, B, C (GHz): 2.99813, 0.92795, 0.83755
Dipole moment mu (Debye): 0.6877
Isotropic polarizability alpha (Bohr^3): 92.46
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1526.3764
Zero-point vibrational energy (Hartree): 0.203444
Internal energy at 0 K (Hartree): -351.124985
Internal energy at 298.15 K (Hartree): -351.114657
Enthalpy at 298.15 K (Hartree): -351.113713
Free energy at 298.15 K (Hartree): -351.160155
Heat capacity at 298.15 K (cal/mol K): 39.119
Atomization energy at 0 K (kcal/mol): -2196.416414435
Atomization energy at 298.15 K (kcal/mol): -2210.3778621761
Atomization enthalpy at 298.15 K (kcal/mol): -2223.418754214
Atomization free energy at 298.15 K (kcal/mol): -2042.745107916