Molecule SMILES: N=C1OCC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.98668, 1.5375, 1.19117
Dipole moment mu (Debye): 1.7654
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1011.7198
Zero-point vibrational energy (Hartree): 0.114206
Internal energy at 0 K (Hartree): -453.94189
Internal energy at 298.15 K (Hartree): -453.934556
Enthalpy at 298.15 K (Hartree): -453.933612
Free energy at 298.15 K (Hartree): -453.974063
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1511.990465608
Atomization energy at 298.15 K (kcal/mol): -1520.719743307
Atomization enthalpy at 298.15 K (kcal/mol): -1529.016667305
Atomization free energy at 298.15 K (kcal/mol): -1408.794100522