Molecule SMILES: O=CN1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 3.11423, 1.36268, 1.09184
Dipole moment mu (Debye): 4.3643
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1060.4284
Zero-point vibrational energy (Hartree): 0.101327
Internal energy at 0 K (Hartree): -473.838258
Internal energy at 298.15 K (Hartree): -473.830944
Enthalpy at 298.15 K (Hartree): -473.83
Free energy at 298.15 K (Hartree): -473.870977
Heat capacity at 298.15 K (cal/mol K): 26.293
Atomization energy at 0 K (kcal/mol): -1459.231391415
Atomization energy at 298.15 K (kcal/mol): -1467.08466655
Atomization enthalpy at 298.15 K (kcal/mol): -1474.788594543
Atomization free energy at 298.15 K (kcal/mol): -1363.115210376