Molecule SMILES: N#CC1CCCC2OC12
Rotational constants A, B, C (GHz): 3.11568, 1.34324, 1.04685
Dipole moment mu (Debye): 5.2023
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1141.272
Zero-point vibrational energy (Hartree): 0.149979
Internal energy at 0 K (Hartree): -401.963991
Internal energy at 298.15 K (Hartree): -401.956275
Enthalpy at 298.15 K (Hartree): -401.955331
Free energy at 298.15 K (Hartree): -401.996377
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1810.7964462101
Atomization energy at 298.15 K (kcal/mol): -1821.9529287211
Atomization enthalpy at 298.15 K (kcal/mol): -1832.028840734
Atomization free energy at 298.15 K (kcal/mol): -1688.241428474