Molecule SMILES: COC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 5.70446, 1.13827, 0.96107
Dipole moment mu (Debye): 5.1276
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1152.93
Zero-point vibrational energy (Hartree): 0.106529
Internal energy at 0 K (Hartree): -453.070527
Internal energy at 298.15 K (Hartree): -453.061776
Enthalpy at 298.15 K (Hartree): -453.060832
Free energy at 298.15 K (Hartree): -453.104809
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1359.8835390261
Atomization energy at 298.15 K (kcal/mol): -1366.83382871
Atomization enthalpy at 298.15 K (kcal/mol): -1374.538384212
Atomization free energy at 298.15 K (kcal/mol): -1266.881685154