Molecule SMILES: N#CCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.50322, 0.97287, 0.87627
Dipole moment mu (Debye): 5.2721
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1316.5307
Zero-point vibrational energy (Hartree): 0.148673
Internal energy at 0 K (Hartree): -401.951939
Internal energy at 298.15 K (Hartree): -401.943934
Enthalpy at 298.15 K (Hartree): -401.94299
Free energy at 298.15 K (Hartree): -401.985204
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1803.233707742
Atomization energy at 298.15 K (kcal/mol): -1814.2088401521
Atomization enthalpy at 298.15 K (kcal/mol): -1824.284752165
Atomization free energy at 298.15 K (kcal/mol): -1681.230270417