Molecule SMILES: O=C1NC23CN(C2)C13
Rotational constants A, B, C (GHz): 5.24221, 1.82218, 1.71632
Dipole moment mu (Debye): 3.5472
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 763.8157
Zero-point vibrational energy (Hartree): 0.108156
Internal energy at 0 K (Hartree): -378.575126
Internal energy at 298.15 K (Hartree): -378.569242
Enthalpy at 298.15 K (Hartree): -378.568298
Free energy at 298.15 K (Hartree): -378.6049
Heat capacity at 298.15 K (cal/mol K): 23.758
Atomization energy at 0 K (kcal/mol): -1322.366658443
Atomization energy at 298.15 K (kcal/mol): -1331.117271448
Atomization enthalpy at 298.15 K (kcal/mol): -1338.82182695
Atomization free energy at 298.15 K (kcal/mol): -1227.048041343