Molecule SMILES: C#CCOC1C2CCC12
Rotational constants A, B, C (GHz): 3.0626, 1.23404, 1.04821
Dipole moment mu (Debye): 1.0106
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1199.2811
Zero-point vibrational energy (Hartree): 0.15818
Internal energy at 0 K (Hartree): -385.806218
Internal energy at 298.15 K (Hartree): -385.797542
Enthalpy at 298.15 K (Hartree): -385.796598
Free energy at 298.15 K (Hartree): -385.840186
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1860.3966400971
Atomization energy at 298.15 K (kcal/mol): -1871.839894221
Atomization enthalpy at 298.15 K (kcal/mol): -1882.508802239
Atomization free energy at 298.15 K (kcal/mol): -1732.456967632