Molecule SMILES: CC12OCC1OC2=N
Rotational constants A, B, C (GHz): 3.03948, 2.3492, 1.74605
Dipole moment mu (Debye): 2.9276
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 789.6101
Zero-point vibrational energy (Hartree): 0.118537
Internal energy at 0 K (Hartree): -399.772871
Internal energy at 298.15 K (Hartree): -399.765829
Enthalpy at 298.15 K (Hartree): -399.764885
Free energy at 298.15 K (Hartree): -399.803967
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1458.3817442291
Atomization energy at 298.15 K (kcal/mol): -1467.294254556
Atomization enthalpy at 298.15 K (kcal/mol): -1475.591806063
Atomization free energy at 298.15 K (kcal/mol): -1357.259296388