Molecule SMILES: COCc1c(cco1)N
Rotational constants A, B, C (GHz): 3.31099, 1.10913, 0.85982
Dipole moment mu (Debye): 1.0563
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1339.3849
Zero-point vibrational energy (Hartree): 0.147791
Internal energy at 0 K (Hartree): -439.093281
Internal energy at 298.15 K (Hartree): -439.084232
Enthalpy at 298.15 K (Hartree): -439.083288
Free energy at 298.15 K (Hartree): -439.127698
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1755.251232057
Atomization energy at 298.15 K (kcal/mol): -1765.570617562
Atomization enthalpy at 298.15 K (kcal/mol): -1775.646529575
Atomization free energy at 298.15 K (kcal/mol): -1633.7146614281