Molecule SMILES: CN=C1NC2CC12O
Rotational constants A, B, C (GHz): 3.89667, 1.69588, 1.30917
Dipole moment mu (Debye): 2.4313
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 945.5701
Zero-point vibrational energy (Hartree): 0.129428
Internal energy at 0 K (Hartree): -379.86867
Internal energy at 298.15 K (Hartree): -379.860659
Enthalpy at 298.15 K (Hartree): -379.859715
Free energy at 298.15 K (Hartree): -379.901049
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1506.225540425
Atomization energy at 298.15 K (kcal/mol): -1515.418547275
Atomization enthalpy at 298.15 K (kcal/mol): -1524.309094787
Atomization free energy at 298.15 K (kcal/mol): -1399.170622498