Molecule SMILES: c1c2c(ocn2)on1
Rotational constants A, B, C (GHz): 5.67439, 2.31384, 1.64362
Dipole moment mu (Debye): 1.9604
Isotropic polarizability alpha (Bohr^3): 52.79
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 676.5015
Zero-point vibrational energy (Hartree): 0.063095
Internal energy at 0 K (Hartree): -413.436491
Internal energy at 298.15 K (Hartree): -413.43153
Enthalpy at 298.15 K (Hartree): -413.430586
Free energy at 298.15 K (Hartree): -413.465544
Heat capacity at 298.15 K (cal/mol K): 18.908
Atomization energy at 0 K (kcal/mol): -1099.381335293
Atomization energy at 298.15 K (kcal/mol): -1105.1563006201
Atomization enthalpy at 298.15 K (kcal/mol): -1110.488872102
Atomization free energy at 298.15 K (kcal/mol): -1030.0961840761