Molecule SMILES: CCOC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.68224, 0.7475, 0.65361
Dipole moment mu (Debye): 5.2616
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1683.4001
Zero-point vibrational energy (Hartree): 0.134812
Internal energy at 0 K (Hartree): -492.364198
Internal energy at 298.15 K (Hartree): -492.354192
Enthalpy at 298.15 K (Hartree): -492.353248
Free energy at 298.15 K (Hartree): -492.400613
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -1639.9740637031
Atomization energy at 298.15 K (kcal/mol): -1648.803115333
Atomization enthalpy at 298.15 K (kcal/mol): -1658.286031341
Atomization free energy at 298.15 K (kcal/mol): -1525.8126063511