Molecule SMILES: OC1CC2OC2C2NC12
Rotational constants A, B, C (GHz): 2.85511, 1.61798, 1.22178
Dipole moment mu (Debye): 2.242
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1022.6025
Zero-point vibrational energy (Hartree): 0.14986
Internal energy at 0 K (Hartree): -439.041709
Internal energy at 298.15 K (Hartree): -439.034376
Enthalpy at 298.15 K (Hartree): -439.033432
Free energy at 298.15 K (Hartree): -439.073308
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1722.8893379091
Atomization energy at 298.15 K (kcal/mol): -1734.2855288581
Atomization enthalpy at 298.15 K (kcal/mol): -1744.361440871
Atomization free energy at 298.15 K (kcal/mol): -1599.584446918