Molecule SMILES: N#CCC1CCOC1
Rotational constants A, B, C (GHz): 4.94252, 1.24794, 1.11444
Dipole moment mu (Debye): 4.3445
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1063.9083
Zero-point vibrational energy (Hartree): 0.144039
Internal energy at 0 K (Hartree): -363.884357
Internal energy at 298.15 K (Hartree): -363.876721
Enthalpy at 298.15 K (Hartree): -363.875777
Free energy at 298.15 K (Hartree): -363.917159
Heat capacity at 298.15 K (cal/mol K): 27.421
Atomization energy at 0 K (kcal/mol): -1664.673445452
Atomization energy at 298.15 K (kcal/mol): -1674.99094843
Atomization enthalpy at 298.15 K (kcal/mol): -1684.474491947
Atomization free energy at 298.15 K (kcal/mol): -1551.506589865