Molecule SMILES: O=C1COC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.04638, 1.63896, 1.17958
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 977.7673
Zero-point vibrational energy (Hartree): 0.101855
Internal energy at 0 K (Hartree): -473.846013
Internal energy at 298.15 K (Hartree): -473.838857
Enthalpy at 298.15 K (Hartree): -473.837913
Free energy at 298.15 K (Hartree): -473.878035
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1464.0977237101
Atomization energy at 298.15 K (kcal/mol): -1472.050145267
Atomization enthalpy at 298.15 K (kcal/mol): -1479.7540732601
Atomization free energy at 298.15 K (kcal/mol): -1367.544168898