Molecule SMILES: COC1OC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.39412, 1.53276, 0.98901
Dipole moment mu (Debye): 2.4997
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1150.9091
Zero-point vibrational energy (Hartree): 0.112887
Internal energy at 0 K (Hartree): -491.129898
Internal energy at 298.15 K (Hartree): -491.12164
Enthalpy at 298.15 K (Hartree): -491.120695
Free energy at 298.15 K (Hartree): -491.163456
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1493.2913249171
Atomization energy at 298.15 K (kcal/mol): -1501.440156791
Atomization enthalpy at 298.15 K (kcal/mol): -1509.73645328
Atomization free energy at 298.15 K (kcal/mol): -1390.7080361241