Molecule SMILES: CC1OC(=N)C2CC1N2
Rotational constants A, B, C (GHz): 2.43869, 1.83618, 1.31815
Dipole moment mu (Debye): 3.7375
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1022.8518
Zero-point vibrational energy (Hartree): 0.162
Internal energy at 0 K (Hartree): -419.199288
Internal energy at 298.15 K (Hartree): -419.191703
Enthalpy at 298.15 K (Hartree): -419.190759
Free energy at 298.15 K (Hartree): -419.231165
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1809.5006401251
Atomization energy at 298.15 K (kcal/mol): -1821.6272515501
Atomization enthalpy at 298.15 K (kcal/mol): -1832.296159568
Atomization free energy at 298.15 K (kcal/mol): -1679.632632503