Molecule SMILES: C#CC1OCC2CC12
Rotational constants A, B, C (GHz): 4.30183, 1.73634, 1.43235
Dipole moment mu (Debye): 1.8029
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 883.4673
Zero-point vibrational energy (Hartree): 0.130906
Internal energy at 0 K (Hartree): -346.555801
Internal energy at 298.15 K (Hartree): -346.548822
Enthalpy at 298.15 K (Hartree): -346.547878
Free energy at 298.15 K (Hartree): -346.586868
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1607.448389706
Atomization energy at 298.15 K (kcal/mol): -1617.290240862
Atomization enthalpy at 298.15 K (kcal/mol): -1626.180788374
Atomization free energy at 298.15 K (kcal/mol): -1500.186393809