Molecule SMILES: CC12CC1C(O)(C2)C#C
Rotational constants A, B, C (GHz): 2.77583, 1.33875, 1.09012
Dipole moment mu (Debye): 1.2418
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1176.1342
Zero-point vibrational energy (Hartree): 0.156651
Internal energy at 0 K (Hartree): -385.828723
Internal energy at 298.15 K (Hartree): -385.819574
Enthalpy at 298.15 K (Hartree): -385.81863
Free energy at 298.15 K (Hartree): -385.861976
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -1874.5187301421
Atomization energy at 298.15 K (kcal/mol): -1885.6651725091
Atomization enthalpy at 298.15 K (kcal/mol): -1896.334080527
Atomization free energy at 298.15 K (kcal/mol): -1746.1303887421