Molecule SMILES: CCN1C(=N)COC1=N
Rotational constants A, B, C (GHz): 2.09233, 1.81673, 1.05684
Dipole moment mu (Debye): 2.2444
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1142.2768
Zero-point vibrational energy (Hartree): 0.149224
Internal energy at 0 K (Hartree): -435.309586
Internal energy at 298.15 K (Hartree): -435.300917
Enthalpy at 298.15 K (Hartree): -435.299972
Free energy at 298.15 K (Hartree): -435.343551
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1730.109456463
Atomization energy at 298.15 K (kcal/mol): -1740.6666678791
Atomization enthalpy at 298.15 K (kcal/mol): -1750.7419523831
Atomization free energy at 298.15 K (kcal/mol): -1607.9290616