Molecule SMILES: N=C1NC(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.91739, 1.5758, 1.11402
Dipole moment mu (Debye): 2.2384
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1045.5304
Zero-point vibrational energy (Hartree): 0.113892
Internal energy at 0 K (Hartree): -453.99691
Internal energy at 298.15 K (Hartree): -453.989506
Enthalpy at 298.15 K (Hartree): -453.988562
Free energy at 298.15 K (Hartree): -454.028922
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1546.516010788
Atomization energy at 298.15 K (kcal/mol): -1555.201362857
Atomization enthalpy at 298.15 K (kcal/mol): -1563.498286855
Atomization free energy at 298.15 K (kcal/mol): -1443.218616753