Molecule SMILES: O=C1OC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.55638, 1.84563, 1.22203
Dipole moment mu (Debye): 5.6719
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 962.2245
Zero-point vibrational energy (Hartree): 0.103121
Internal energy at 0 K (Hartree): -473.889078
Internal energy at 298.15 K (Hartree): -473.88215
Enthalpy at 298.15 K (Hartree): -473.881206
Free energy at 298.15 K (Hartree): -473.92087
Heat capacity at 298.15 K (cal/mol K): 25.914
Atomization energy at 0 K (kcal/mol): -1491.121398795
Atomization energy at 298.15 K (kcal/mol): -1499.216892404
Atomization enthalpy at 298.15 K (kcal/mol): -1506.920820397
Atomization free energy at 298.15 K (kcal/mol): -1394.423516913