Molecule SMILES: NC(=O)NC1CC2OC12
Rotational constants A, B, C (GHz): 4.26393, 0.94319, 0.86457
Dipole moment mu (Debye): 1.9441
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1331.2272
Zero-point vibrational energy (Hartree): 0.136452
Internal energy at 0 K (Hartree): -455.141897
Internal energy at 298.15 K (Hartree): -455.133496
Enthalpy at 298.15 K (Hartree): -455.132552
Free energy at 298.15 K (Hartree): -455.175965
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1637.154038257
Atomization energy at 298.15 K (kcal/mol): -1646.990869341
Atomization enthalpy at 298.15 K (kcal/mol): -1656.473785349
Atomization free energy at 298.15 K (kcal/mol): -1521.775840954