Molecule SMILES: OC1C2C3C1C(O)CN23
Rotational constants A, B, C (GHz): 2.54452, 1.80099, 1.28746
Dipole moment mu (Debye): 2.3454
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 994.7734
Zero-point vibrational energy (Hartree): 0.14889
Internal energy at 0 K (Hartree): -439.031022
Internal energy at 298.15 K (Hartree): -439.023456
Enthalpy at 298.15 K (Hartree): -439.022512
Free energy at 298.15 K (Hartree): -439.062735
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1716.1831492261
Atomization energy at 298.15 K (kcal/mol): -1727.433130578
Atomization enthalpy at 298.15 K (kcal/mol): -1737.509042591
Atomization free energy at 298.15 K (kcal/mol): -1592.9497942611