Molecule SMILES: Cc1nc(co1)OC
Rotational constants A, B, C (GHz): 4.93487, 1.4791, 1.15446
Dipole moment mu (Debye): 0.8175
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1011.2391
Zero-point vibrational energy (Hartree): 0.1184
Internal energy at 0 K (Hartree): -399.830274
Internal energy at 298.15 K (Hartree): -399.822323
Enthalpy at 298.15 K (Hartree): -399.821379
Free energy at 298.15 K (Hartree): -399.863329
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1494.402643356
Atomization energy at 298.15 K (kcal/mol): -1502.744748002
Atomization enthalpy at 298.15 K (kcal/mol): -1511.042299509
Atomization free energy at 298.15 K (kcal/mol): -1394.5094856461