Molecule SMILES: CNC(=N)C(=O)CCO
Rotational constants A, B, C (GHz): 4.57224, 0.7174, 0.62732
Dipole moment mu (Debye): 1.7836
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1755.1724
Zero-point vibrational energy (Hartree): 0.157071
Internal energy at 0 K (Hartree): -456.360337
Internal energy at 298.15 K (Hartree): -456.349391
Enthalpy at 298.15 K (Hartree): -456.348447
Free energy at 298.15 K (Hartree): -456.398081
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1773.884484303
Atomization energy at 298.15 K (kcal/mol): -1783.90141047
Atomization enthalpy at 298.15 K (kcal/mol): -1794.570318488
Atomization free energy at 298.15 K (kcal/mol): -1647.442048312