Molecule SMILES: OCC1OC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.28388, 1.49766, 0.9507
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1165.7617
Zero-point vibrational energy (Hartree): 0.113537
Internal energy at 0 K (Hartree): -491.136034
Internal energy at 298.15 K (Hartree): -491.127918
Enthalpy at 298.15 K (Hartree): -491.126974
Free energy at 298.15 K (Hartree): -491.169345
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1497.141720141
Atomization energy at 298.15 K (kcal/mol): -1505.379658293
Atomization enthalpy at 298.15 K (kcal/mol): -1513.676582291
Atomization free energy at 298.15 K (kcal/mol): -1394.4034366251