Molecule SMILES: C#CC12CC1CCO2
Rotational constants A, B, C (GHz): 4.3411, 1.70206, 1.48697
Dipole moment mu (Debye): 1.8827
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 880.9922
Zero-point vibrational energy (Hartree): 0.130547
Internal energy at 0 K (Hartree): -346.556337
Internal energy at 298.15 K (Hartree): -346.549267
Enthalpy at 298.15 K (Hartree): -346.548323
Free energy at 298.15 K (Hartree): -346.587307
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1607.78473453
Atomization energy at 298.15 K (kcal/mol): -1617.5694823671
Atomization enthalpy at 298.15 K (kcal/mol): -1626.460029879
Atomization free energy at 298.15 K (kcal/mol): -1500.4618702601