Molecule SMILES: O=CNC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.73656, 1.53437, 1.4083
Dipole moment mu (Debye): 3.7478
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 903.8514
Zero-point vibrational energy (Hartree): 0.132017
Internal energy at 0 K (Hartree): -379.863591
Internal energy at 298.15 K (Hartree): -379.856572
Enthalpy at 298.15 K (Hartree): -379.855628
Free energy at 298.15 K (Hartree): -379.896114
Heat capacity at 298.15 K (cal/mol K): 26.152
Atomization energy at 0 K (kcal/mol): -1503.038422214
Atomization energy at 298.15 K (kcal/mol): -1512.853917992
Atomization enthalpy at 298.15 K (kcal/mol): -1521.744465504
Atomization free energy at 298.15 K (kcal/mol): -1396.0738655831