Molecule SMILES: CC1(O)C2NC(=O)NC12
Rotational constants A, B, C (GHz): 3.61569, 1.23704, 1.19332
Dipole moment mu (Debye): 3.5644
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1074.9592
Zero-point vibrational energy (Hartree): 0.13629
Internal energy at 0 K (Hartree): -455.171478
Internal energy at 298.15 K (Hartree): -455.163078
Enthalpy at 298.15 K (Hartree): -455.162134
Free energy at 298.15 K (Hartree): -455.204043
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1655.716381986
Atomization energy at 298.15 K (kcal/mol): -1665.5538405791
Atomization enthalpy at 298.15 K (kcal/mol): -1675.036756587
Atomization free energy at 298.15 K (kcal/mol): -1539.395038656