Molecule SMILES: NC(=O)C12CC(O)C1N2
Rotational constants A, B, C (GHz): 3.96883, 1.12582, 0.96012
Dipole moment mu (Debye): 1.9908
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1199.7006
Zero-point vibrational energy (Hartree): 0.136409
Internal energy at 0 K (Hartree): -455.136213
Internal energy at 298.15 K (Hartree): -455.127619
Enthalpy at 298.15 K (Hartree): -455.126675
Free energy at 298.15 K (Hartree): -455.169561
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1633.587277101
Atomization energy at 298.15 K (kcal/mol): -1643.302998948
Atomization enthalpy at 298.15 K (kcal/mol): -1652.785914956
Atomization free energy at 298.15 K (kcal/mol): -1517.757273318