Molecule SMILES: CC#CC1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.42358, 1.21467, 0.93577
Dipole moment mu (Debye): 0.0801
Isotropic polarizability alpha (Bohr^3): 92.24
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1367.0017
Zero-point vibrational energy (Hartree): 0.181316
Internal energy at 0 K (Hartree): -349.909599
Internal energy at 298.15 K (Hartree): -349.899887
Enthalpy at 298.15 K (Hartree): -349.898943
Free energy at 298.15 K (Hartree): -349.945355
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -2061.6023808751
Atomization energy at 298.15 K (kcal/mol): -2074.1732686721
Atomization enthalpy at 298.15 K (kcal/mol): -2086.0281687
Atomization free energy at 298.15 K (kcal/mol): -1921.6697564021