Molecule SMILES: NC12CC(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.57305, 1.58886, 1.22054
Dipole moment mu (Debye): 1.1081
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1042.494
Zero-point vibrational energy (Hartree): 0.136506
Internal energy at 0 K (Hartree): -455.116921
Internal energy at 298.15 K (Hartree): -455.108692
Enthalpy at 298.15 K (Hartree): -455.107748
Free energy at 298.15 K (Hartree): -455.149616
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1621.481373473
Atomization energy at 298.15 K (kcal/mol): -1631.426136105
Atomization enthalpy at 298.15 K (kcal/mol): -1640.909052113
Atomization free energy at 298.15 K (kcal/mol): -1505.241606313