Molecule SMILES: CN=C1NC2C(C)OC12
Rotational constants A, B, C (GHz): 3.25417, 1.17224, 1.10362
Dipole moment mu (Debye): 3.6084
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1209.9166
Zero-point vibrational energy (Hartree): 0.158708
Internal energy at 0 K (Hartree): -419.170928
Internal energy at 298.15 K (Hartree): -419.162048
Enthalpy at 298.15 K (Hartree): -419.161104
Free energy at 298.15 K (Hartree): -419.204848
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1791.704484885
Atomization energy at 298.15 K (kcal/mol): -1803.0184721551
Atomization enthalpy at 298.15 K (kcal/mol): -1813.687380173
Atomization free energy at 298.15 K (kcal/mol): -1663.11847815