Molecule SMILES: N#CC1COCC2CN12
Rotational constants A, B, C (GHz): 2.81272, 1.58526, 1.2517
Dipole moment mu (Debye): 4.1987
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1016.3227
Zero-point vibrational energy (Hartree): 0.138118
Internal energy at 0 K (Hartree): -417.981804
Internal energy at 298.15 K (Hartree): -417.974301
Enthalpy at 298.15 K (Hartree): -417.973357
Free energy at 298.15 K (Hartree): -418.01404
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1673.3700926831
Atomization energy at 298.15 K (kcal/mol): -1683.771054358
Atomization enthalpy at 298.15 K (kcal/mol): -1693.253970366
Atomization free energy at 298.15 K (kcal/mol): -1557.098322564