Molecule SMILES: N=C1OC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.3591, 2.01834, 1.2061
Dipole moment mu (Debye): 2.75
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 966.4787
Zero-point vibrational energy (Hartree): 0.102273
Internal energy at 0 K (Hartree): -473.844234
Internal energy at 298.15 K (Hartree): -473.837269
Enthalpy at 298.15 K (Hartree): -473.836324
Free energy at 298.15 K (Hartree): -473.876265
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1462.981385199
Atomization energy at 298.15 K (kcal/mol): -1471.053660975
Atomization enthalpy at 298.15 K (kcal/mol): -1478.756961459
Atomization free energy at 298.15 K (kcal/mol): -1366.433477968