Molecule SMILES: C1C2(N1)COC(=O)OC2
Rotational constants A, B, C (GHz): 3.79341, 1.27638, 1.11884
Dipole moment mu (Debye): 6.1468
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1079.9052
Zero-point vibrational energy (Hartree): 0.125698
Internal energy at 0 K (Hartree): -475.031109
Internal energy at 298.15 K (Hartree): -475.023474
Enthalpy at 298.15 K (Hartree): -475.022529
Free energy at 298.15 K (Hartree): -475.064054
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1579.9045096601
Atomization energy at 298.15 K (kcal/mol): -1589.3334598941
Atomization enthalpy at 298.15 K (kcal/mol): -1598.222752388
Atomization free energy at 298.15 K (kcal/mol): -1470.559183883