Molecule SMILES: COC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.33422, 1.31157, 1.05823
Dipole moment mu (Debye): 3.5536
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1088.1621
Zero-point vibrational energy (Hartree): 0.118785
Internal energy at 0 K (Hartree): -433.159592
Internal energy at 298.15 K (Hartree): -433.150847
Enthalpy at 298.15 K (Hartree): -433.149903
Free energy at 298.15 K (Hartree): -433.19364
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1403.501689616
Atomization energy at 298.15 K (kcal/mol): -1411.344297098
Atomization enthalpy at 298.15 K (kcal/mol): -1419.641848605
Atomization free energy at 298.15 K (kcal/mol): -1303.615434505