Molecule SMILES: N#CC12CC3OC1C3N2
Rotational constants A, B, C (GHz): 3.59154, 1.48904, 1.3914
Dipole moment mu (Debye): 4.5741
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 934.058
Zero-point vibrational energy (Hartree): 0.115108
Internal energy at 0 K (Hartree): -416.760281
Internal energy at 298.15 K (Hartree): -416.753938
Enthalpy at 298.15 K (Hartree): -416.752994
Free energy at 298.15 K (Hartree): -416.790991
Heat capacity at 298.15 K (cal/mol K): 25.722
Atomization energy at 0 K (kcal/mol): -1534.7050363901
Atomization energy at 298.15 K (kcal/mol): -1544.056803017
Atomization enthalpy at 298.15 K (kcal/mol): -1552.353727015
Atomization free energy at 298.15 K (kcal/mol): -1430.846649309