Molecule SMILES: N#CC12CC(COC1)N2
Rotational constants A, B, C (GHz): 3.52998, 1.39827, 1.20344
Dipole moment mu (Debye): 4.0963
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1032.3686
Zero-point vibrational energy (Hartree): 0.138873
Internal energy at 0 K (Hartree): -417.99168
Internal energy at 298.15 K (Hartree): -417.984474
Enthalpy at 298.15 K (Hartree): -417.983529
Free energy at 298.15 K (Hartree): -418.023204
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1679.567371567
Atomization energy at 298.15 K (kcal/mol): -1690.154703415
Atomization enthalpy at 298.15 K (kcal/mol): -1699.636991914
Atomization free energy at 298.15 K (kcal/mol): -1562.8488150401