Molecule SMILES: CC1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.58349, 2.00607, 1.48299
Dipole moment mu (Debye): 4.2656
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 855.9073
Zero-point vibrational energy (Hartree): 0.132596
Internal energy at 0 K (Hartree): -379.939646
Internal energy at 298.15 K (Hartree): -379.932626
Enthalpy at 298.15 K (Hartree): -379.931682
Free energy at 298.15 K (Hartree): -379.970734
Heat capacity at 298.15 K (cal/mol K): 27.052
Atomization energy at 0 K (kcal/mol): -1550.763619209
Atomization energy at 298.15 K (kcal/mol): -1560.5784874781
Atomization enthalpy at 298.15 K (kcal/mol): -1569.46903499
Atomization free energy at 298.15 K (kcal/mol): -1442.898587163