Molecule SMILES: O=C1CC2NC2C11CN1
Rotational constants A, B, C (GHz): 2.58332, 1.83416, 1.25803
Dipole moment mu (Debye): 2.752
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 996.1854
Zero-point vibrational energy (Hartree): 0.137933
Internal energy at 0 K (Hartree): -417.98513
Internal energy at 298.15 K (Hartree): -417.977814
Enthalpy at 298.15 K (Hartree): -417.97687
Free energy at 298.15 K (Hartree): -418.017017
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1675.4571876171
Atomization energy at 298.15 K (kcal/mol): -1685.9754934751
Atomization enthalpy at 298.15 K (kcal/mol): -1695.458409483
Atomization free energy at 298.15 K (kcal/mol): -1558.9664168571