Molecule SMILES: OC12CC1(CCC2)C#C
Rotational constants A, B, C (GHz): 2.56867, 1.56907, 1.20729
Dipole moment mu (Debye): 1.1901
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1086.2961
Zero-point vibrational energy (Hartree): 0.158454
Internal energy at 0 K (Hartree): -385.86165
Internal energy at 298.15 K (Hartree): -385.852942
Enthalpy at 298.15 K (Hartree): -385.851998
Free energy at 298.15 K (Hartree): -385.894512
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1895.180718985
Atomization energy at 298.15 K (kcal/mol): -1906.603892821
Atomization enthalpy at 298.15 K (kcal/mol): -1917.272800839
Atomization free energy at 298.15 K (kcal/mol): -1766.547021566