Molecule SMILES: C1C(CN1C(=O)N)O
Rotational constants A, B, C (GHz): 4.71782, 1.28781, 1.11391
Dipole moment mu (Debye): 3.4298
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1049.2632
Zero-point vibrational energy (Hartree): 0.13087
Internal energy at 0 K (Hartree): -417.073955
Internal energy at 298.15 K (Hartree): -417.06575
Enthalpy at 298.15 K (Hartree): -417.064806
Free energy at 298.15 K (Hartree): -417.106995
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1498.367872727
Atomization energy at 298.15 K (kcal/mol): -1507.438515322
Atomization enthalpy at 298.15 K (kcal/mol): -1516.329062834
Atomization free energy at 298.15 K (kcal/mol): -1391.471714577