Molecule SMILES: CN1C2C(=N)OCC12C
Rotational constants A, B, C (GHz): 2.53334, 1.51916, 1.34939
Dipole moment mu (Debye): 3.0308
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1065.6116
Zero-point vibrational energy (Hartree): 0.15949
Internal energy at 0 K (Hartree): -419.201051
Internal energy at 298.15 K (Hartree): -419.19247
Enthalpy at 298.15 K (Hartree): -419.191526
Free energy at 298.15 K (Hartree): -419.233853
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1810.606938492
Atomization energy at 298.15 K (kcal/mol): -1822.108550953
Atomization enthalpy at 298.15 K (kcal/mol): -1832.777458971
Atomization free energy at 298.15 K (kcal/mol): -1681.319376695