Molecule SMILES: CC1=C(OC=N1)C1CN1
Rotational constants A, B, C (GHz): 3.07389, 1.32509, 0.99826
Dipole moment mu (Debye): 1.0309
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1182.8495
Zero-point vibrational energy (Hartree): 0.13747
Internal energy at 0 K (Hartree): -418.018225
Internal energy at 298.15 K (Hartree): -418.01013
Enthalpy at 298.15 K (Hartree): -418.009185
Free energy at 298.15 K (Hartree): -418.051549
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1696.224597972
Atomization energy at 298.15 K (kcal/mol): -1706.254074319
Atomization enthalpy at 298.15 K (kcal/mol): -1715.736362818
Atomization free energy at 298.15 K (kcal/mol): -1580.635557645