Molecule SMILES: CC1C2(C)CCC12C#C
Rotational constants A, B, C (GHz): 2.07606, 1.41079, 1.27977
Dipole moment mu (Debye): 0.9873
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1183.698
Zero-point vibrational energy (Hartree): 0.180676
Internal energy at 0 K (Hartree): -349.90877
Internal energy at 298.15 K (Hartree): -349.899181
Enthalpy at 298.15 K (Hartree): -349.898237
Free energy at 298.15 K (Hartree): -349.942448
Heat capacity at 298.15 K (cal/mol K): 36.918
Atomization energy at 0 K (kcal/mol): -2061.082175914
Atomization energy at 298.15 K (kcal/mol): -2073.7302473181
Atomization enthalpy at 298.15 K (kcal/mol): -2085.585147346
Atomization free energy at 298.15 K (kcal/mol): -1919.8455877391