Molecule SMILES: COC(=O)CNC(=O)N
Rotational constants A, B, C (GHz): 4.92195, 0.7122, 0.64462
Dipole moment mu (Debye): 2.61
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1691.2281
Zero-point vibrational energy (Hartree): 0.135011
Internal energy at 0 K (Hartree): -492.354172
Internal energy at 298.15 K (Hartree): -492.344144
Enthalpy at 298.15 K (Hartree): -492.3432
Free energy at 298.15 K (Hartree): -492.390765
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1633.6826584691
Atomization energy at 298.15 K (kcal/mol): -1642.497904901
Atomization enthalpy at 298.15 K (kcal/mol): -1651.9808209091
Atomization free energy at 298.15 K (kcal/mol): -1519.6328977191