Molecule SMILES: CCc1c(nno1)CO
Rotational constants A, B, C (GHz): 1.86987, 1.63626, 0.96191
Dipole moment mu (Debye): 2.8192
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1225.2102
Zero-point vibrational energy (Hartree): 0.134986
Internal energy at 0 K (Hartree): -455.127866
Internal energy at 298.15 K (Hartree): -455.118833
Enthalpy at 298.15 K (Hartree): -455.117889
Free energy at 298.15 K (Hartree): -455.162732
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1628.349459478
Atomization energy at 298.15 K (kcal/mol): -1637.789704874
Atomization enthalpy at 298.15 K (kcal/mol): -1647.2726208821
Atomization free energy at 298.15 K (kcal/mol): -1513.4720143571