Molecule SMILES: OC1CC2N=CN3C1C23
Rotational constants A, B, C (GHz): 2.6192, 1.97795, 1.90774
Dipole moment mu (Debye): 1.9468
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 839.2083
Zero-point vibrational energy (Hartree): 0.139462
Internal energy at 0 K (Hartree): -417.986896
Internal energy at 298.15 K (Hartree): -417.980371
Enthalpy at 298.15 K (Hartree): -417.979427
Free energy at 298.15 K (Hartree): -418.01751
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1676.565368511
Atomization energy at 298.15 K (kcal/mol): -1687.580033988
Atomization enthalpy at 298.15 K (kcal/mol): -1697.062949996
Atomization free energy at 298.15 K (kcal/mol): -1559.2757787941