Molecule SMILES: N#CC12CC(N1)C1OC21
Rotational constants A, B, C (GHz): 3.3735, 1.5536, 1.31966
Dipole moment mu (Debye): 4.8954
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 948.703
Zero-point vibrational energy (Hartree): 0.114556
Internal energy at 0 K (Hartree): -416.740255
Internal energy at 298.15 K (Hartree): -416.733749
Enthalpy at 298.15 K (Hartree): -416.732804
Free energy at 298.15 K (Hartree): -416.7711
Heat capacity at 298.15 K (cal/mol K): 26.271
Atomization energy at 0 K (kcal/mol): -1522.138541156
Atomization energy at 298.15 K (kcal/mol): -1531.388023816
Atomization enthalpy at 298.15 K (kcal/mol): -1539.684320305
Atomization free energy at 298.15 K (kcal/mol): -1418.36486779