Molecule SMILES: NC(=N)C(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.17204, 1.07957, 0.8643
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1314.1548
Zero-point vibrational energy (Hartree): 0.135534
Internal energy at 0 K (Hartree): -455.140608
Internal energy at 298.15 K (Hartree): -455.131601
Enthalpy at 298.15 K (Hartree): -455.130657
Free energy at 298.15 K (Hartree): -455.175071
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1636.345179156
Atomization energy at 298.15 K (kcal/mol): -1645.801739786
Atomization enthalpy at 298.15 K (kcal/mol): -1655.284655794
Atomization free energy at 298.15 K (kcal/mol): -1521.214847908