Molecule SMILES: N#CC1CC11CC2OC12
Rotational constants A, B, C (GHz): 3.43601, 1.20407, 1.10251
Dipole moment mu (Debye): 4.8979
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1115.3205
Zero-point vibrational energy (Hartree): 0.124169
Internal energy at 0 K (Hartree): -400.703334
Internal energy at 298.15 K (Hartree): -400.695761
Enthalpy at 298.15 K (Hartree): -400.694816
Free energy at 298.15 K (Hartree): -400.735681
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1647.574452711
Atomization energy at 298.15 K (kcal/mol): -1657.0435635211
Atomization enthalpy at 298.15 K (kcal/mol): -1665.932856015
Atomization free energy at 298.15 K (kcal/mol): -1538.365923896