Molecule SMILES: CC12CCC1CC2C#C
Rotational constants A, B, C (GHz): 2.40468, 1.38944, 1.26473
Dipole moment mu (Debye): 0.7431
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1150.6701
Zero-point vibrational energy (Hartree): 0.18174
Internal energy at 0 K (Hartree): -349.904217
Internal energy at 298.15 K (Hartree): -349.895328
Enthalpy at 298.15 K (Hartree): -349.894384
Free energy at 298.15 K (Hartree): -349.937514
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -2058.2251274371
Atomization energy at 298.15 K (kcal/mol): -2071.3124551411
Atomization enthalpy at 298.15 K (kcal/mol): -2083.167355169
Atomization free energy at 298.15 K (kcal/mol): -1916.7494583331