Molecule SMILES: N#CC1OCCC2CC12
Rotational constants A, B, C (GHz): 3.06482, 1.40295, 1.08024
Dipole moment mu (Debye): 4.9777
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1117.3375
Zero-point vibrational energy (Hartree): 0.149865
Internal energy at 0 K (Hartree): -401.949933
Internal energy at 298.15 K (Hartree): -401.942256
Enthalpy at 298.15 K (Hartree): -401.941312
Free energy at 298.15 K (Hartree): -401.982237
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1801.974924688
Atomization energy at 298.15 K (kcal/mol): -1813.15588005
Atomization enthalpy at 298.15 K (kcal/mol): -1823.231792063
Atomization free energy at 298.15 K (kcal/mol): -1679.368451214