Molecule SMILES: c1c(nno1)CO
Rotational constants A, B, C (GHz): 7.75725, 1.97927, 1.5926
Dipole moment mu (Debye): 4.0075
Isotropic polarizability alpha (Bohr^3): 48.05
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 702.6245
Zero-point vibrational energy (Hartree): 0.078119
Internal energy at 0 K (Hartree): -376.538277
Internal energy at 298.15 K (Hartree): -376.532007
Enthalpy at 298.15 K (Hartree): -376.531063
Free energy at 298.15 K (Hartree): -376.569087
Heat capacity at 298.15 K (cal/mol K): 21.34
Atomization energy at 0 K (kcal/mol): -1066.758397401
Atomization energy at 298.15 K (kcal/mol): -1072.599878682
Atomization enthalpy at 298.15 K (kcal/mol): -1078.526073678
Atomization free energy at 298.15 K (kcal/mol): -994.33193613