Molecule SMILES: OC1COC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.24694, 1.46634, 1.1201
Dipole moment mu (Debye): 5.043
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1043.5129
Zero-point vibrational energy (Hartree): 0.125184
Internal energy at 0 K (Hartree): -475.019683
Internal energy at 298.15 K (Hartree): -475.011942
Enthalpy at 298.15 K (Hartree): -475.010998
Free energy at 298.15 K (Hartree): -475.052204
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1572.7345918261
Atomization energy at 298.15 K (kcal/mol): -1582.097026106
Atomization enthalpy at 298.15 K (kcal/mol): -1590.986946109
Atomization free energy at 298.15 K (kcal/mol): -1463.123202233