Molecule SMILES: CC1CC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.77958, 1.98634, 1.24498
Dipole moment mu (Debye): 5.4083
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 967.7615
Zero-point vibrational energy (Hartree): 0.130303
Internal energy at 0 K (Hartree): -379.948588
Internal energy at 298.15 K (Hartree): -379.940587
Enthalpy at 298.15 K (Hartree): -379.939643
Free energy at 298.15 K (Hartree): -379.981232
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1556.374804687
Atomization energy at 298.15 K (kcal/mol): -1565.574086627
Atomization enthalpy at 298.15 K (kcal/mol): -1574.464634139
Atomization free energy at 298.15 K (kcal/mol): -1449.486176645