Molecule SMILES: O=C1COC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.0221, 1.53174, 1.18752
Dipole moment mu (Debye): 3.3629
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 993.8683
Zero-point vibrational energy (Hartree): 0.10196
Internal energy at 0 K (Hartree): -473.841047
Internal energy at 298.15 K (Hartree): -473.833865
Enthalpy at 298.15 K (Hartree): -473.832921
Free energy at 298.15 K (Hartree): -473.873056
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1460.9815140161
Atomization energy at 298.15 K (kcal/mol): -1468.917620339
Atomization enthalpy at 298.15 K (kcal/mol): -1476.621548332
Atomization free energy at 298.15 K (kcal/mol): -1364.419801587