Molecule SMILES: OC12CN3C1C2OC3=O
Rotational constants A, B, C (GHz): 4.25207, 1.46084, 1.30417
Dipole moment mu (Debye): 4.3633
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 929.2079
Zero-point vibrational energy (Hartree): 0.1016
Internal energy at 0 K (Hartree): -473.792475
Internal energy at 298.15 K (Hartree): -473.785823
Enthalpy at 298.15 K (Hartree): -473.784879
Free energy at 298.15 K (Hartree): -473.823391
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1430.5021468681
Atomization energy at 298.15 K (kcal/mol): -1438.7708329611
Atomization enthalpy at 298.15 K (kcal/mol): -1446.474760954
Atomization free energy at 298.15 K (kcal/mol): -1333.2545671021