Molecule SMILES: CC12CC1C1C(C#C)C21
Rotational constants A, B, C (GHz): 3.24714, 1.26985, 1.16783
Dipole moment mu (Debye): 1.0258
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1145.2873
Zero-point vibrational energy (Hartree): 0.157746
Internal energy at 0 K (Hartree): -348.646911
Internal energy at 298.15 K (Hartree): -348.638568
Enthalpy at 298.15 K (Hartree): -348.637623
Free energy at 298.15 K (Hartree): -348.679335
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1897.105916597
Atomization energy at 298.15 K (kcal/mol): -1908.7587587271
Atomization enthalpy at 298.15 K (kcal/mol): -1919.427039236
Atomization free energy at 298.15 K (kcal/mol): -1768.453393908