Molecule SMILES: Cc1cocc(c1=O)N
Rotational constants A, B, C (GHz): 2.36624, 1.81413, 1.03445
Dipole moment mu (Debye): 2.7307
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1102.511
Zero-point vibrational energy (Hartree): 0.125333
Internal energy at 0 K (Hartree): -437.940443
Internal energy at 298.15 K (Hartree): -437.932293
Enthalpy at 298.15 K (Hartree): -437.931349
Free energy at 298.15 K (Hartree): -437.972885
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -1659.6866314291
Atomization energy at 298.15 K (kcal/mol): -1668.793042037
Atomization enthalpy at 298.15 K (kcal/mol): -1677.68296204
Atomization free energy at 298.15 K (kcal/mol): -1550.2816922971