Molecule SMILES: OC12CC1N=C1OCC21
Rotational constants A, B, C (GHz): 3.20998, 1.62772, 1.29502
Dipole moment mu (Debye): 4.0602
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 963.9215
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -437.82967
Internal energy at 298.15 K (Hartree): -437.82267
Enthalpy at 298.15 K (Hartree): -437.821726
Free energy at 298.15 K (Hartree): -437.86073
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1590.1755769721
Atomization energy at 298.15 K (kcal/mol): -1600.00362293
Atomization enthalpy at 298.15 K (kcal/mol): -1608.893542933
Atomization free energy at 298.15 K (kcal/mol): -1479.903420402