Molecule SMILES: OC1CC2(CC12O)C#C
Rotational constants A, B, C (GHz): 2.9945, 1.2655, 1.06332
Dipole moment mu (Debye): 1.6144
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1151.3263
Zero-point vibrational energy (Hartree): 0.133175
Internal energy at 0 K (Hartree): -421.75741
Internal energy at 298.15 K (Hartree): -421.748276
Enthalpy at 298.15 K (Hartree): -421.747331
Free energy at 298.15 K (Hartree): -421.790908
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1693.4359479761
Atomization energy at 298.15 K (kcal/mol): -1702.8140699811
Atomization enthalpy at 298.15 K (kcal/mol): -1712.29635848
Atomization free energy at 298.15 K (kcal/mol): -1578.316284381