Molecule SMILES: CC12CC1CC2(C)C#C
Rotational constants A, B, C (GHz): 2.34097, 1.50823, 1.31128
Dipole moment mu (Debye): 0.4845
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1119.8779
Zero-point vibrational energy (Hartree): 0.180443
Internal energy at 0 K (Hartree): -349.901686
Internal energy at 298.15 K (Hartree): -349.892302
Enthalpy at 298.15 K (Hartree): -349.891357
Free energy at 298.15 K (Hartree): -349.934909
Heat capacity at 298.15 K (cal/mol K): 36.876
Atomization energy at 0 K (kcal/mol): -2056.636902158
Atomization energy at 298.15 K (kcal/mol): -2069.413612907
Atomization enthalpy at 298.15 K (kcal/mol): -2081.267885426
Atomization free energy at 298.15 K (kcal/mol): -1915.1147973881