Molecule SMILES: CC1NC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.69773, 2.26868, 1.41024
Dipole moment mu (Debye): 3.6239
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 895.3672
Zero-point vibrational energy (Hartree): 0.130057
Internal energy at 0 K (Hartree): -379.889058
Internal energy at 298.15 K (Hartree): -379.881385
Enthalpy at 298.15 K (Hartree): -379.880441
Free energy at 298.15 K (Hartree): -379.920804
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1519.019193917
Atomization energy at 298.15 K (kcal/mol): -1528.424298809
Atomization enthalpy at 298.15 K (kcal/mol): -1537.314846321
Atomization free energy at 298.15 K (kcal/mol): -1411.567062793