Molecule SMILES: Cc1cc(coc1=O)N
Rotational constants A, B, C (GHz): 3.03491, 1.38482, 0.95793
Dipole moment mu (Debye): 5.0863
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1178.0301
Zero-point vibrational energy (Hartree): 0.124591
Internal energy at 0 K (Hartree): -437.94661
Internal energy at 298.15 K (Hartree): -437.938286
Enthalpy at 298.15 K (Hartree): -437.937341
Free energy at 298.15 K (Hartree): -437.979331
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1663.5564794321
Atomization energy at 298.15 K (kcal/mol): -1672.5537034741
Atomization enthalpy at 298.15 K (kcal/mol): -1681.4429959681
Atomization free energy at 298.15 K (kcal/mol): -1554.326615311