Molecule SMILES: CC12CCC1C2(C)C#C
Rotational constants A, B, C (GHz): 2.53242, 1.46924, 1.17744
Dipole moment mu (Debye): 0.7933
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1157.6495
Zero-point vibrational energy (Hartree): 0.180498
Internal energy at 0 K (Hartree): -349.901792
Internal energy at 298.15 K (Hartree): -349.892327
Enthalpy at 298.15 K (Hartree): -349.891383
Free energy at 298.15 K (Hartree): -349.935132
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -2056.703418112
Atomization energy at 298.15 K (kcal/mol): -2069.4293006321
Atomization enthalpy at 298.15 K (kcal/mol): -2081.28420066
Atomization free energy at 298.15 K (kcal/mol): -1915.2547318951