Molecule SMILES: O=CC1=CNC2CC12
Rotational constants A, B, C (GHz): 4.44742, 1.68296, 1.32267
Dipole moment mu (Debye): 5.5259
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 897.5887
Zero-point vibrational energy (Hartree): 0.120235
Internal energy at 0 K (Hartree): -362.670889
Internal energy at 298.15 K (Hartree): -362.664105
Enthalpy at 298.15 K (Hartree): -362.66316
Free energy at 298.15 K (Hartree): -362.701807
Heat capacity at 298.15 K (cal/mol K): 25.908
Atomization energy at 0 K (kcal/mol): -1531.062974154
Atomization energy at 298.15 K (kcal/mol): -1540.1380093121
Atomization enthalpy at 298.15 K (kcal/mol): -1548.43493331
Atomization free energy at 298.15 K (kcal/mol): -1430.084853383