Molecule SMILES: CC1NC2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.38194, 1.55368, 1.30863
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1084.1916
Zero-point vibrational energy (Hartree): 0.158842
Internal energy at 0 K (Hartree): -419.18581
Internal energy at 298.15 K (Hartree): -419.177168
Enthalpy at 298.15 K (Hartree): -419.176224
Free energy at 298.15 K (Hartree): -419.218764
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1801.043073823
Atomization energy at 298.15 K (kcal/mol): -1812.506408235
Atomization enthalpy at 298.15 K (kcal/mol): -1823.175316253
Atomization free energy at 298.15 K (kcal/mol): -1671.8508933941