Molecule SMILES: N=C1OC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.53605, 1.88005, 1.2016
Dipole moment mu (Debye): 3.7526
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 974.3854
Zero-point vibrational energy (Hartree): 0.101846
Internal energy at 0 K (Hartree): -473.856791
Internal energy at 298.15 K (Hartree): -473.849771
Enthalpy at 298.15 K (Hartree): -473.848827
Free energy at 298.15 K (Hartree): -473.888743
Heat capacity at 298.15 K (cal/mol K): 26.527
Atomization energy at 0 K (kcal/mol): -1470.861015712
Atomization energy at 298.15 K (kcal/mol): -1478.898778493
Atomization enthalpy at 298.15 K (kcal/mol): -1486.6027064861
Atomization free energy at 298.15 K (kcal/mol): -1374.26353527