Molecule SMILES: CC1C2OCC2OC1=N
Rotational constants A, B, C (GHz): 2.57097, 1.76504, 1.24948
Dipole moment mu (Debye): 2.8195
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1027.2758
Zero-point vibrational energy (Hartree): 0.148951
Internal energy at 0 K (Hartree): -439.090508
Internal energy at 298.15 K (Hartree): -439.082716
Enthalpy at 298.15 K (Hartree): -439.081772
Free energy at 298.15 K (Hartree): -439.12305
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1753.5111496001
Atomization energy at 298.15 K (kcal/mol): -1764.619313918
Atomization enthalpy at 298.15 K (kcal/mol): -1774.695225931
Atomization free energy at 298.15 K (kcal/mol): -1630.797999596