Molecule SMILES: O=C1COC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.21972, 1.56524, 1.14186
Dipole moment mu (Debye): 2.6354
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 994.9824
Zero-point vibrational energy (Hartree): 0.101136
Internal energy at 0 K (Hartree): -473.836918
Internal energy at 298.15 K (Hartree): -473.829601
Enthalpy at 298.15 K (Hartree): -473.828657
Free energy at 298.15 K (Hartree): -473.869441
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1458.3905293551
Atomization energy at 298.15 K (kcal/mol): -1466.241921963
Atomization enthalpy at 298.15 K (kcal/mol): -1473.945849956
Atomization free energy at 298.15 K (kcal/mol): -1362.151356552