Molecule SMILES: CC1OC2(C)C1NC2=N
Rotational constants A, B, C (GHz): 2.43743, 1.61684, 1.28224
Dipole moment mu (Debye): 3.7453
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1078.3211
Zero-point vibrational energy (Hartree): 0.158563
Internal energy at 0 K (Hartree): -419.187547
Internal energy at 298.15 K (Hartree): -419.178794
Enthalpy at 298.15 K (Hartree): -419.177849
Free energy at 298.15 K (Hartree): -419.220546
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1802.1330569561
Atomization energy at 298.15 K (kcal/mol): -1813.5267378691
Atomization enthalpy at 298.15 K (kcal/mol): -1824.195018378
Atomization free energy at 298.15 K (kcal/mol): -1672.9691144321