Molecule SMILES: OC1CC2NC2C2OC12
Rotational constants A, B, C (GHz): 2.91004, 1.6091, 1.22296
Dipole moment mu (Debye): 2.7377
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1024.3376
Zero-point vibrational energy (Hartree): 0.149793
Internal energy at 0 K (Hartree): -439.041577
Internal energy at 298.15 K (Hartree): -439.03423
Enthalpy at 298.15 K (Hartree): -439.033286
Free energy at 298.15 K (Hartree): -439.073172
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1722.8065067211
Atomization energy at 298.15 K (kcal/mol): -1734.193912544
Atomization enthalpy at 298.15 K (kcal/mol): -1744.269824557
Atomization free energy at 298.15 K (kcal/mol): -1599.499105694