Molecule SMILES: Cc1c(coc1C=O)N
Rotational constants A, B, C (GHz): 3.26708, 1.23762, 0.90372
Dipole moment mu (Debye): 5.4696
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1227.6901
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -437.926284
Internal energy at 298.15 K (Hartree): -437.917537
Enthalpy at 298.15 K (Hartree): -437.916593
Free energy at 298.15 K (Hartree): -437.959676
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1650.8017314981
Atomization energy at 298.15 K (kcal/mol): -1659.533519233
Atomization enthalpy at 298.15 K (kcal/mol): -1668.423439236
Atomization free energy at 298.15 K (kcal/mol): -1541.992925916