Molecule SMILES: Cc1c2c(nco2)on1
Rotational constants A, B, C (GHz): 3.55017, 1.66826, 1.14301
Dipole moment mu (Debye): 3.6462
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 980.1865
Zero-point vibrational energy (Hartree): 0.091062
Internal energy at 0 K (Hartree): -452.738017
Internal energy at 298.15 K (Hartree): -452.731404
Enthalpy at 298.15 K (Hartree): -452.73046
Free energy at 298.15 K (Hartree): -452.769195
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1384.4009431651
Atomization energy at 298.15 K (kcal/mol): -1391.805549365
Atomization enthalpy at 298.15 K (kcal/mol): -1398.916481353
Atomization free energy at 298.15 K (kcal/mol): -1293.951168396