Molecule SMILES: CCC1C2OC(N)=NC12
Rotational constants A, B, C (GHz): 2.72518, 1.35537, 1.1706
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1148.1959
Zero-point vibrational energy (Hartree): 0.160614
Internal energy at 0 K (Hartree): -419.2163
Internal energy at 298.15 K (Hartree): -419.207829
Enthalpy at 298.15 K (Hartree): -419.206884
Free energy at 298.15 K (Hartree): -419.249743
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1820.1758232331
Atomization energy at 298.15 K (kcal/mol): -1831.746461684
Atomization enthalpy at 298.15 K (kcal/mol): -1842.4147421931
Atomization free energy at 298.15 K (kcal/mol): -1691.2904947051