Molecule SMILES: CC12CC1CC(C2)C#C
Rotational constants A, B, C (GHz): 3.63151, 1.0777, 0.94796
Dipole moment mu (Debye): 0.8268
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1311.6684
Zero-point vibrational energy (Hartree): 0.182662
Internal energy at 0 K (Hartree): -349.932411
Internal energy at 298.15 K (Hartree): -349.923643
Enthalpy at 298.15 K (Hartree): -349.922699
Free energy at 298.15 K (Hartree): -349.965343
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -2075.917116183
Atomization energy at 298.15 K (kcal/mol): -2089.0803724761
Atomization enthalpy at 298.15 K (kcal/mol): -2100.935272504
Atomization free energy at 298.15 K (kcal/mol): -1934.2124062941