Molecule SMILES: NC(=O)C1(O)CC2NC12
Rotational constants A, B, C (GHz): 2.69868, 1.50302, 1.27207
Dipole moment mu (Debye): 4.6586
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1034.9681
Zero-point vibrational energy (Hartree): 0.135697
Internal energy at 0 K (Hartree): -455.119851
Internal energy at 298.15 K (Hartree): -455.111444
Enthalpy at 298.15 K (Hartree): -455.1105
Free energy at 298.15 K (Hartree): -455.152795
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1623.319974843
Atomization energy at 298.15 K (kcal/mol): -1633.153040873
Atomization enthalpy at 298.15 K (kcal/mol): -1642.635956881
Atomization free energy at 298.15 K (kcal/mol): -1507.236457424