Molecule SMILES: OC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 3.25839, 2.16149, 1.64693
Dipole moment mu (Debye): 2.7679
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 798.9256
Zero-point vibrational energy (Hartree): 0.118928
Internal energy at 0 K (Hartree): -399.71688
Internal energy at 298.15 K (Hartree): -399.710097
Enthalpy at 298.15 K (Hartree): -399.709153
Free energy at 298.15 K (Hartree): -399.747729
Heat capacity at 298.15 K (cal/mol K): 26.328
Atomization energy at 0 K (kcal/mol): -1423.24688781
Atomization energy at 298.15 K (kcal/mol): -1432.321922968
Atomization enthalpy at 298.15 K (kcal/mol): -1440.619474475
Atomization free energy at 298.15 K (kcal/mol): -1321.969445246