Molecule SMILES: CC1=NC(CO1)C1CN1
Rotational constants A, B, C (GHz): 4.2605, 0.97745, 0.84312
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1383.8992
Zero-point vibrational energy (Hartree): 0.160369
Internal energy at 0 K (Hartree): -419.201957
Internal energy at 298.15 K (Hartree): -419.193258
Enthalpy at 298.15 K (Hartree): -419.192313
Free energy at 298.15 K (Hartree): -419.236393
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1811.175461646
Atomization energy at 298.15 K (kcal/mol): -1822.6030280451
Atomization enthalpy at 298.15 K (kcal/mol): -1833.271308554
Atomization free energy at 298.15 K (kcal/mol): -1682.913249555