Molecule SMILES: CC1(O)C(CO)NC1=N
Rotational constants A, B, C (GHz): 2.557, 1.18616, 0.99188
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1258.0753
Zero-point vibrational energy (Hartree): 0.157459
Internal energy at 0 K (Hartree): -456.329722
Internal energy at 298.15 K (Hartree): -456.319734
Enthalpy at 298.15 K (Hartree): -456.31879
Free energy at 298.15 K (Hartree): -456.36439
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -1754.6732962681
Atomization energy at 298.15 K (kcal/mol): -1765.291376057
Atomization enthalpy at 298.15 K (kcal/mol): -1775.960284075
Atomization free energy at 298.15 K (kcal/mol): -1626.300642593