Molecule SMILES: CC1(O)CN=C2OCC12
Rotational constants A, B, C (GHz): 2.7925, 1.54703, 1.28937
Dipole moment mu (Debye): 3.3386
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1026.4279
Zero-point vibrational energy (Hartree): 0.147632
Internal energy at 0 K (Hartree): -439.058519
Internal energy at 298.15 K (Hartree): -439.050498
Enthalpy at 298.15 K (Hartree): -439.049554
Free energy at 298.15 K (Hartree): -439.090562
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1733.437764199
Atomization energy at 298.15 K (kcal/mol): -1744.4022289561
Atomization enthalpy at 298.15 K (kcal/mol): -1754.478140969
Atomization free energy at 298.15 K (kcal/mol): -1610.411487204