Molecule SMILES: CC(NC(N)=O)C1CO1
Rotational constants A, B, C (GHz): 2.74551, 1.05075, 0.879
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1360.9281
Zero-point vibrational energy (Hartree): 0.15866
Internal energy at 0 K (Hartree): -456.36502
Internal energy at 298.15 K (Hartree): -456.355326
Enthalpy at 298.15 K (Hartree): -456.354382
Free energy at 298.15 K (Hartree): -456.400208
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -1776.82310895
Atomization energy at 298.15 K (kcal/mol): -1787.625676385
Atomization enthalpy at 298.15 K (kcal/mol): -1798.294584403
Atomization free energy at 298.15 K (kcal/mol): -1648.776759955