Molecule SMILES: C1CN1c2noc(=O)o2
Rotational constants A, B, C (GHz): 5.2597, 1.10533, 0.95354
Dipole moment mu (Debye): 5.2921
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1152.9637
Zero-point vibrational energy (Hartree): 0.089532
Internal energy at 0 K (Hartree): -489.865905
Internal energy at 298.15 K (Hartree): -489.858821
Enthalpy at 298.15 K (Hartree): -489.857877
Free energy at 298.15 K (Hartree): -489.898167
Heat capacity at 298.15 K (cal/mol K): 25.58
Atomization energy at 0 K (kcal/mol): -1327.9759613941
Atomization energy at 298.15 K (kcal/mol): -1335.084383346
Atomization enthalpy at 298.15 K (kcal/mol): -1342.195315334
Atomization free energy at 298.15 K (kcal/mol): -1237.950382709