Molecule SMILES: c1c2c(nco2)on1
Rotational constants A, B, C (GHz): 5.69545, 2.31275, 1.64483
Dipole moment mu (Debye): 3.3872
Isotropic polarizability alpha (Bohr^3): 53.42
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 675.6501
Zero-point vibrational energy (Hartree): 0.06346
Internal energy at 0 K (Hartree): -413.438529
Internal energy at 298.15 K (Hartree): -413.433628
Enthalpy at 298.15 K (Hartree): -413.432684
Free energy at 298.15 K (Hartree): -413.467554
Heat capacity at 298.15 K (cal/mol K): 18.603
Atomization energy at 0 K (kcal/mol): -1100.6601986351
Atomization energy at 298.15 K (kcal/mol): -1106.472814502
Atomization enthalpy at 298.15 K (kcal/mol): -1111.805385984
Atomization free energy at 298.15 K (kcal/mol): -1031.357477166