Molecule SMILES: OC1C2CC2OC1=N
Rotational constants A, B, C (GHz): 3.20313, 2.40731, 1.60701
Dipole moment mu (Debye): 2.3182
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 789.3741
Zero-point vibrational energy (Hartree): 0.120194
Internal energy at 0 K (Hartree): -399.795329
Internal energy at 298.15 K (Hartree): -399.788647
Enthalpy at 298.15 K (Hartree): -399.787703
Free energy at 298.15 K (Hartree): -399.82621
Heat capacity at 298.15 K (cal/mol K): 25.96
Atomization energy at 0 K (kcal/mol): -1472.474341351
Atomization energy at 298.15 K (kcal/mol): -1481.6127549181
Atomization enthalpy at 298.15 K (kcal/mol): -1489.910306425
Atomization free energy at 298.15 K (kcal/mol): -1371.216979075