Molecule SMILES: OCCC12OC3C1NC23
Rotational constants A, B, C (GHz): 3.93189, 1.02438, 0.9361
Dipole moment mu (Debye): 1.7543
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1274.9046
Zero-point vibrational energy (Hartree): 0.146755
Internal energy at 0 K (Hartree): -438.959365
Internal energy at 298.15 K (Hartree): -438.951172
Enthalpy at 298.15 K (Hartree): -438.950228
Free energy at 298.15 K (Hartree): -438.9928
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1671.2177368131
Atomization energy at 298.15 K (kcal/mol): -1682.074270022
Atomization enthalpy at 298.15 K (kcal/mol): -1692.150182035
Atomization free energy at 298.15 K (kcal/mol): -1549.064952346