Molecule SMILES: CNC1C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.60537, 1.33386, 1.11957
Dipole moment mu (Debye): 3.1031
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1134.2285
Zero-point vibrational energy (Hartree): 0.122725
Internal energy at 0 K (Hartree): -474.988816
Internal energy at 298.15 K (Hartree): -474.980121
Enthalpy at 298.15 K (Hartree): -474.979177
Free energy at 298.15 K (Hartree): -475.022645
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1553.365271523
Atomization energy at 298.15 K (kcal/mol): -1562.129062217
Atomization enthalpy at 298.15 K (kcal/mol): -1571.01898222
Atomization free energy at 298.15 K (kcal/mol): -1444.574663702