Molecule SMILES: CC1C2C(C)CC12C#C
Rotational constants A, B, C (GHz): 2.81183, 1.23368, 1.01257
Dipole moment mu (Debye): 0.9419
Isotropic polarizability alpha (Bohr^3): 91.69
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1271.1976
Zero-point vibrational energy (Hartree): 0.18105
Internal energy at 0 K (Hartree): -349.901225
Internal energy at 298.15 K (Hartree): -349.891793
Enthalpy at 298.15 K (Hartree): -349.890849
Free energy at 298.15 K (Hartree): -349.934788
Heat capacity at 298.15 K (cal/mol K): 36.557
Atomization energy at 0 K (kcal/mol): -2056.3476205091
Atomization energy at 298.15 K (kcal/mol): -2069.0942108261
Atomization enthalpy at 298.15 K (kcal/mol): -2080.949110854
Atomization free energy at 298.15 K (kcal/mol): -1915.0388687991